[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone

C25H23ClF3N3O — CID 134788878

IUPAC[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H23ClF3N3O/c1-15(2)23-30-21-12-14-32(24(33)17-3-7-18(8-4-17)25(27,28)29)13-11-20(21)22(31-23)16-5-9-19(26)10-6-16/h3-10,15H,11-14H2,1-2H3
InChIKeyWVLXAWBKQQJYFN-UHFFFAOYSA-N
MW473.93 g/mol
LogP6.18
Rot. Bonds3

About [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 134788878) has the molecular formula C25H23ClF3N3O and a molecular weight of 473.93 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID134788878
Molecular FormulaC25H23ClF3N3O
Molecular Weight473.93 g/mol
Exact Mass473.15
IUPAC Name[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H23ClF3N3O/c1-15(2)23-30-21-12-14-32(24(33)17-3-7-18(8-4-17)25(27,28)29)13-11-20(21)22(31-23)16-5-9-19(26)10-6-16/h3-10,15H,11-14H2,1-2H3
InChIKeyWVLXAWBKQQJYFN-UHFFFAOYSA-N
XLogP6.18
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.93
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)benzamide
CID 23027245
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-2-methyl-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 86281948
4-[4-(4-Chlorophenyl)pyrimidin-2-yl]benzamide
CID 27126517
N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide
CID 52943227
[4-(4-Chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134795172
US10150766, Example 54
CID 118949431
[4-(4-Chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134795008
2-(4-Chlorophenyl)-1-{4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-YL]piperazin-1-YL}ethan-1-one
CID 91892364
[4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone
CID 134787344
4-(4-Chlorophenyl)-7-[(4-fluorophenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134790201
4-(4-Chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134792624
[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134794104

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 134788878) is [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone is CC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is WVLXAWBKQQJYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O/c1-15(2)23-30-21-12-14-32(24(33)17-3-7-18(8-4-17)25(27,28)29)13-11-20(21)22(31-23)16-5-9-19(26)10-6-16/h3-10,15H,11-14H2,1-2H3.
What are the key properties of [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 473.93 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134788878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).