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

C25H25ClF3N3 — CID 134787660

IUPAC4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H25ClF3N3/c1-16(2)24-30-22-12-14-32(15-17-3-7-19(8-4-17)25(27,28)29)13-11-21(22)23(31-24)18-5-9-20(26)10-6-18/h3-10,16H,11-15H2,1-2H3
InChIKeyAWRFKQRHGNNHAV-UHFFFAOYSA-N
MW459.94 g/mol
LogP6.54
Rot. Bonds4

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

4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 134787660) has the molecular formula C25H25ClF3N3 and a molecular weight of 459.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID134787660
Molecular FormulaC25H25ClF3N3
Molecular Weight459.94 g/mol
Exact Mass459.17
IUPAC Name4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H25ClF3N3/c1-16(2)24-30-22-12-14-32(15-17-3-7-19(8-4-17)25(27,28)29)13-11-21(22)23(31-24)18-5-9-20(26)10-6-18/h3-10,16H,11-15H2,1-2H3
InChIKeyAWRFKQRHGNNHAV-UHFFFAOYSA-N
XLogP6.54
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.94
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134792624
4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile
CID 134787721
CID 134788690
CID 134788690
4-[2-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol
CID 137299117
[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone
CID 134790942
[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone
CID 134788812
4-(4-chlorophenyl)-2-ethyl-6-[[4-(trifluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134791727
6-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919816
4-(4-chlorophenyl)-2-ethyl-6-(3-methylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134795073
4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
CID 66616388
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 66549168
2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915691

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 134787660) is 4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is AWRFKQRHGNNHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3/c1-16(2)24-30-22-12-14-32(15-17-3-7-19(8-4-17)25(27,28)29)13-11-21(22)23(31-24)18-5-9-20(26)10-6-18/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 459.94 g/mol, XLogP of 6.54, 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-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 134787660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).