2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline

C75H79ClF9N15O6 — CID 159990136

IUPAC2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline
SMILESCNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2C)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2C)ncc1C(F)(F)F.Cc1cc(N2CCOCC2)ccc1N
InChIInChI=1S/2C25H26F3N5O2.C14H11ClF3N3O.C11H16N2O/c2*1-16-13-17(33-9-11-35-12-10-33)7-8-20(16)32-23-14-22(19(15-30-23)25(26,27)28)31-21-6-4-3-5-18(21)24(34)29-2;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-9-8-10(2-3-11(9)12)13-4-6-14-7-5-13/h2*3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32);2-7H,1H3,(H,19,22)(H,20,21);2-3,8H,4-7,12H2,1H3
InChIKeyOGVPVNPTUMXJHM-UHFFFAOYSA-N
MW1492.99 g/mol
LogP15.46
Rot. Bonds16

About 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline (PubChem CID 159990136) has the molecular formula C75H79ClF9N15O6 and a molecular weight of 1492.99 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline.

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline
PubChem CID159990136
Molecular FormulaC75H79ClF9N15O6
Molecular Weight1492.99 g/mol
Exact Mass1491.59
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline
SMILESCNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2C)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2C)ncc1C(F)(F)F.Cc1cc(N2CCOCC2)ccc1N
InChIInChI=1S/2C25H26F3N5O2.C14H11ClF3N3O.C11H16N2O/c2*1-16-13-17(33-9-11-35-12-10-33)7-8-20(16)32-23-14-22(19(15-30-23)25(26,27)28)31-21-6-4-3-5-18(21)24(34)29-2;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-9-8-10(2-3-11(9)12)13-4-6-14-7-5-13/h2*3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32);2-7H,1H3,(H,19,22)(H,20,21);2-3,8H,4-7,12H2,1H3
InChIKeyOGVPVNPTUMXJHM-UHFFFAOYSA-N
XLogP15.46
TPSA249.55 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001492.99
LogP ≤ 515.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline (CID 159990136) is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline.
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline is CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2C)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2C)ncc1C(F)(F)F.Cc1cc(N2CCOCC2)ccc1N.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline?
The InChIKey is OGVPVNPTUMXJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26F3N5O2.C14H11ClF3N3O.C11H16N2O/c2*1-16-13-17(33-9-11-35-12-10-33)7-8-20(16)32-23-14-22(19(15-30-23)25(26,27)28)31-21-6-4-3-5-18(21)24(34)29-2;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-9-8-10(2-3-11(9)12)13-4-6-14-7-5-13/h2*3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32);2-7H,1H3,(H,19,22)(H,20,21);2-3,8H,4-7,12H2,1H3.
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline?
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline has a molecular weight of 1492.99 g/mol, XLogP of 15.46, 16 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(2-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);2-methyl-4-morpholin-4-ylaniline is sourced from PubChem (CID 159990136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).