aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide

C48H47ClF8N10O2 — CID 167644346

IUPACaniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
SMILESNc1ccccc1.O=C(NC1CCC(Nc2cc(C(F)(F)F)nc(Cl)n2)CC1)c1ccc(F)cc1.O=C(NC1CCC(Nc2cc(C(F)(F)F)nc(Nc3ccccc3)n2)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H23F4N5O.C18H17ClF4N4O.C6H7N/c25-16-8-6-15(7-9-16)22(34)30-19-12-10-18(11-13-19)29-21-14-20(24(26,27)28)32-23(33-21)31-17-4-2-1-3-5-17;19-17-26-14(18(21,22)23)9-15(27-17)24-12-5-7-13(8-6-12)25-16(28)10-1-3-11(20)4-2-10;7-6-4-2-1-3-5-6/h1-9,14,18-19H,10-13H2,(H,30,34)(H2,29,31,32,33);1-4,9,12-13H,5-8H2,(H,25,28)(H,24,26,27);1-5H,7H2
InChIKeyPQCHNSZBESKBJM-UHFFFAOYSA-N
MW983.41 g/mol
LogP11.24
Rot. Bonds10

About aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide

aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide (PubChem CID 167644346) has the molecular formula C48H47ClF8N10O2 and a molecular weight of 983.41 g/mol. Its IUPAC name is aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide.

Molecular Properties

Compound Nameaniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
PubChem CID167644346
Molecular FormulaC48H47ClF8N10O2
Molecular Weight983.41 g/mol
Exact Mass982.34
IUPAC Nameaniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
SMILESNc1ccccc1.O=C(NC1CCC(Nc2cc(C(F)(F)F)nc(Cl)n2)CC1)c1ccc(F)cc1.O=C(NC1CCC(Nc2cc(C(F)(F)F)nc(Nc3ccccc3)n2)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H23F4N5O.C18H17ClF4N4O.C6H7N/c25-16-8-6-15(7-9-16)22(34)30-19-12-10-18(11-13-19)29-21-14-20(24(26,27)28)32-23(33-21)31-17-4-2-1-3-5-17;19-17-26-14(18(21,22)23)9-15(27-17)24-12-5-7-13(8-6-12)25-16(28)10-1-3-11(20)4-2-10;7-6-4-2-1-3-5-6/h1-9,14,18-19H,10-13H2,(H,30,34)(H2,29,31,32,33);1-4,9,12-13H,5-8H2,(H,25,28)(H,24,26,27);1-5H,7H2
InChIKeyPQCHNSZBESKBJM-UHFFFAOYSA-N
XLogP11.24
TPSA171.87 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.41
LogP ≤ 511.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane
CID 167653712
N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide
CID 167586237
4-fluoro-N-[4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexyl]benzamide
CID 163267198
4-(2-amino-6-anilinopyrimidin-4-yl)-N-cyclopropylbenzamide
CID 117079194
4-cyano-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163266996
N-cyclopropyl-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
CID 30772760
N-cyclopropyl-4-[2-(trifluoromethyl)quinolin-4-yl]benzamide
CID 172890418
4-N-cyclopropyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 83718542
3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
CID 163399498
4-N-cyclopropyl-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563830
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 23026609
3-amino-4-anilino-N-cyclopropylbenzamide
CID 84819042

Frequently Asked Questions

What is the IUPAC name of aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The IUPAC name of aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide (CID 167644346) is aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide.
What is the SMILES notation for aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The canonical SMILES for aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide is Nc1ccccc1.O=C(NC1CCC(Nc2cc(C(F)(F)F)nc(Cl)n2)CC1)c1ccc(F)cc1.O=C(NC1CCC(Nc2cc(C(F)(F)F)nc(Nc3ccccc3)n2)CC1)c1ccc(F)cc1.
What is the InChIKey of aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The InChIKey is PQCHNSZBESKBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O.C18H17ClF4N4O.C6H7N/c25-16-8-6-15(7-9-16)22(34)30-19-12-10-18(11-13-19)29-21-14-20(24(26,27)28)32-23(33-21)31-17-4-2-1-3-5-17;19-17-26-14(18(21,22)23)9-15(27-17)24-12-5-7-13(8-6-12)25-16(28)10-1-3-11(20)4-2-10;7-6-4-2-1-3-5-6/h1-9,14,18-19H,10-13H2,(H,30,34)(H2,29,31,32,33);1-4,9,12-13H,5-8H2,(H,25,28)(H,24,26,27);1-5H,7H2.
What are the key properties of aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide has a molecular weight of 983.41 g/mol, XLogP of 11.24, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide is sourced from PubChem (CID 167644346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).