2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone

C28H29ClF3N3O — CID 135006492

IUPAC2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1cc(N(Cc2ccc(Cl)cc2)C(C(=O)C2CCCCC2)c2cccc(C(F)(F)F)c2)nc(C)n1
InChIInChI=1S/C28H29ClF3N3O/c1-18-15-25(34-19(2)33-18)35(17-20-11-13-24(29)14-12-20)26(27(36)21-7-4-3-5-8-21)22-9-6-10-23(16-22)28(30,31)32/h6,9-16,21,26H,3-5,7-8,17H2,1-2H3
InChIKeyUCBXHFPEKLTLJM-UHFFFAOYSA-N
MW516.01 g/mol
LogP7.66
Rot. Bonds7

About 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone

2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 135006492) has the molecular formula C28H29ClF3N3O and a molecular weight of 516.01 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID135006492
Molecular FormulaC28H29ClF3N3O
Molecular Weight516.01 g/mol
Exact Mass515.20
IUPAC Name2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1cc(N(Cc2ccc(Cl)cc2)C(C(=O)C2CCCCC2)c2cccc(C(F)(F)F)c2)nc(C)n1
InChIInChI=1S/C28H29ClF3N3O/c1-18-15-25(34-19(2)33-18)35(17-20-11-13-24(29)14-12-20)26(27(36)21-7-4-3-5-8-21)22-9-6-10-23(16-22)28(30,31)32/h6,9-16,21,26H,3-5,7-8,17H2,1-2H3
InChIKeyUCBXHFPEKLTLJM-UHFFFAOYSA-N
XLogP7.66
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.01
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

4-[[[4-(Benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 118724811
2-(4-Chlorophenyl)-1-{4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-YL]piperazin-1-YL}ethan-1-one
CID 91892364
4-[[[4-[(4-Chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 118724797
[4-(4-Chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134788878
1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone
CID 134795362
2-(4-((2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl)methyl)phenyl)-N-methyl-N-propylacetamide
CID 90338489
4-{4-[(2-Chlorophenyl)acetyl]piperazin-1-yl}-2-methyl-6-(trifluoromethyl)pyrimidine
CID 91631631
2-(4-chlorophenyl)-N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}acetamide
CID 91809980
1-[4-(4-chlorophenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone
CID 134794021
1-[4-(4-Chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone
CID 134794192
1-[4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone
CID 134795002
(4-Chlorophenyl)-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 45958308

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone (CID 135006492) is 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1cc(N(Cc2ccc(Cl)cc2)C(C(=O)C2CCCCC2)c2cccc(C(F)(F)F)c2)nc(C)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is UCBXHFPEKLTLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O/c1-18-15-25(34-19(2)33-18)35(17-20-11-13-24(29)14-12-20)26(27(36)21-7-4-3-5-8-21)22-9-6-10-23(16-22)28(30,31)32/h6,9-16,21,26H,3-5,7-8,17H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone?
2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 516.01 g/mol, XLogP of 7.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 135006492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).