2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

C115H88Cl3F12N21O14S — CID 159811816

IUPAC2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCOc1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1cnc(Nc2ccc(S(=O)(=O)CCCN3CCCC3)cc2)nc1)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H21ClF3N5O4.C32H31F3N6O4S.C26H19ClF3N5O3.C25H17ClF3N5O3/c33-27-14-11-23(39-28(42)20-7-4-8-21(15-20)32(34,35)36)16-26(27)29(43)40-24-17-37-31(38-18-24)41-22-9-12-25(13-10-22)45-30(44)19-5-2-1-3-6-19;33-32(34,35)24-8-4-9-26(19-24)38-29(42)22-6-3-7-23(18-22)30(43)39-27-20-36-31(37-21-27)40-25-10-12-28(13-11-25)46(44,45)17-5-16-41-14-1-2-15-41;1-38-20-8-5-17(6-9-20)35-25-31-13-19(14-32-25)34-24(37)21-12-18(7-10-22(21)27)33-23(36)15-3-2-4-16(11-15)26(28,29)30;26-21-9-6-17(32-22(36)14-2-1-3-15(10-14)25(27,28)29)11-20(21)23(37)33-18-12-30-24(31-13-18)34-16-4-7-19(35)8-5-16/h1-18H,(H,39,42)(H,40,43)(H,37,38,41);3-4,6-13,18-21H,1-2,5,14-17H2,(H,38,42)(H,39,43)(H,36,37,40);2-14H,1H3,(H,33,36)(H,34,37)(H,31,32,35);1-13,35H,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyNLCVSKZPPHTUDO-UHFFFAOYSA-N
MW2354.50 g/mol
LogP26.13
Rot. Bonds32

About 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (PubChem CID 159811816) has the molecular formula C115H88Cl3F12N21O14S and a molecular weight of 2354.50 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
PubChem CID159811816
Molecular FormulaC115H88Cl3F12N21O14S
Molecular Weight2354.50 g/mol
Exact Mass2351.54
IUPAC Name2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCOc1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1cnc(Nc2ccc(S(=O)(=O)CCCN3CCCC3)cc2)nc1)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H21ClF3N5O4.C32H31F3N6O4S.C26H19ClF3N5O3.C25H17ClF3N5O3/c33-27-14-11-23(39-28(42)20-7-4-8-21(15-20)32(34,35)36)16-26(27)29(43)40-24-17-37-31(38-18-24)41-22-9-12-25(13-10-22)45-30(44)19-5-2-1-3-6-19;33-32(34,35)24-8-4-9-26(19-24)38-29(42)22-6-3-7-23(18-22)30(43)39-27-20-36-31(37-21-27)40-25-10-12-28(13-11-25)46(44,45)17-5-16-41-14-1-2-15-41;1-38-20-8-5-17(6-9-20)35-25-31-13-19(14-32-25)34-24(37)21-12-18(7-10-22(21)27)33-23(36)15-3-2-4-16(11-15)26(28,29)30;26-21-9-6-17(32-22(36)14-2-1-3-15(10-14)25(27,28)29)11-20(21)23(37)33-18-12-30-24(31-13-18)34-16-4-7-19(35)8-5-16/h1-18H,(H,39,42)(H,40,43)(H,37,38,41);3-4,6-13,18-21H,1-2,5,14-17H2,(H,38,42)(H,39,43)(H,36,37,40);2-14H,1H3,(H,33,36)(H,34,37)(H,31,32,35);1-13,35H,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyNLCVSKZPPHTUDO-UHFFFAOYSA-N
XLogP26.13
TPSA477.18 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds32
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002354.50
LogP ≤ 526.13
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate
CID 123289084
2-chloro-N-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[4-chloro-3-[[[2-(pyridin-3-ylamino)pyrimidin-5-yl]amino]methyl]phenyl]-3-(trifluoromethyl)benzamide;ethyl 3-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]benzoate;5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
CID 157639370
2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide
CID 159582056
N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone
CID 159817548
2-chloro-5-[(3-chlorobenzoyl)amino]-N-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]benzamide;2-chloro-5-[(4-methoxybenzoyl)amino]-N-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]benzamide;N-[4-chloro-3-[[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 160069308
2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide;2-chloro-5-[(4-isocyanobenzoyl)amino]-N-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]benzamide;N-[4-chloro-3-[[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]carbamoyl]phenyl]thiophene-2-carboxamide;5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
CID 160104577

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (CID 159811816) is 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is COc1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1cnc(Nc2ccc(S(=O)(=O)CCCN3CCCC3)cc2)nc1)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is NLCVSKZPPHTUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClF3N5O4.C32H31F3N6O4S.C26H19ClF3N5O3.C25H17ClF3N5O3/c33-27-14-11-23(39-28(42)20-7-4-8-21(15-20)32(34,35)36)16-26(27)29(43)40-24-17-37-31(38-18-24)41-22-9-12-25(13-10-22)45-30(44)19-5-2-1-3-6-19;33-32(34,35)24-8-4-9-26(19-24)38-29(42)22-6-3-7-23(18-22)30(43)39-27-20-36-31(37-21-27)40-25-10-12-28(13-11-25)46(44,45)17-5-16-41-14-1-2-15-41;1-38-20-8-5-17(6-9-20)35-25-31-13-19(14-32-25)34-24(37)21-12-18(7-10-22(21)27)33-23(36)15-3-2-4-16(11-15)26(28,29)30;26-21-9-6-17(32-22(36)14-2-1-3-15(10-14)25(27,28)29)11-20(21)23(37)33-18-12-30-24(31-13-18)34-16-4-7-19(35)8-5-16/h1-18H,(H,39,42)(H,40,43)(H,37,38,41);3-4,6-13,18-21H,1-2,5,14-17H2,(H,38,42)(H,39,43)(H,36,37,40);2-14H,1H3,(H,33,36)(H,34,37)(H,31,32,35);1-13,35H,(H,32,36)(H,33,37)(H,30,31,34).
What are the key properties of 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 2354.50 g/mol, XLogP of 26.13, 32 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 159811816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).