4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C24H23ClF3N3 — CID 134792624

IUPAC4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C24H23ClF3N3/c1-2-22-29-21-12-14-31(15-16-3-7-18(8-4-16)24(26,27)28)13-11-20(21)23(30-22)17-5-9-19(25)10-6-17/h3-10H,2,11-15H2,1H3
InChIKeyFRIVMVKCWNSYOD-UHFFFAOYSA-N
MW445.92 g/mol
LogP5.98
Rot. Bonds4

About 4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 134792624) has the molecular formula C24H23ClF3N3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID134792624
Molecular FormulaC24H23ClF3N3
Molecular Weight445.92 g/mol
Exact Mass445.15
IUPAC Name4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C24H23ClF3N3/c1-2-22-29-21-12-14-31(15-16-3-7-18(8-4-16)24(26,27)28)13-11-20(21)23(30-22)17-5-9-19(25)10-6-17/h3-10H,2,11-15H2,1H3
InChIKeyFRIVMVKCWNSYOD-UHFFFAOYSA-N
XLogP5.98
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.92
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134787660
4-(4-chlorophenyl)-2-ethyl-6-[[4-(trifluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134791727
4-(4-chlorophenyl)-2-ethyl-6-(3-methylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134795073
4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
CID 137299145
4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile
CID 134787721
CID 134794683
CID 134794683
6-[(4-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919397
6-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919816
2-(4-chlorophenyl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917904
2-(4-chlorophenyl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929571
2-(4-chlorophenyl)-6-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947329
2-methylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920159

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 134792624) is 4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is FRIVMVKCWNSYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3/c1-2-22-29-21-12-14-31(15-16-3-7-18(8-4-16)24(26,27)28)13-11-20(21)23(30-22)17-5-9-19(25)10-6-17/h3-10H,2,11-15H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 445.92 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 134792624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).