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

C25H21ClF3N3O — CID 134795172

IUPAC[4-(4-chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCc2nc(C3CC3)nc(-c3ccc(Cl)cc3)c2CC1
InChIInChI=1S/C25H21ClF3N3O/c26-19-9-5-15(6-10-19)22-20-11-13-32(14-12-21(20)30-23(31-22)16-1-2-16)24(33)17-3-7-18(8-4-17)25(27,28)29/h3-10,16H,1-2,11-14H2
InChIKeyMSDWFDPFXJEWDH-UHFFFAOYSA-N
MW471.91 g/mol
LogP5.93
Rot. Bonds3

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

[4-(4-chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 134795172) has the molecular formula C25H21ClF3N3O and a molecular weight of 471.91 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID134795172
Molecular FormulaC25H21ClF3N3O
Molecular Weight471.91 g/mol
Exact Mass471.13
IUPAC Name[4-(4-chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCc2nc(C3CC3)nc(-c3ccc(Cl)cc3)c2CC1
InChIInChI=1S/C25H21ClF3N3O/c26-19-9-5-15(6-10-19)22-20-11-13-32(14-12-21(20)30-23(31-22)16-1-2-16)24(33)17-3-7-18(8-4-17)25(27,28)29/h3-10,16H,1-2,11-14H2
InChIKeyMSDWFDPFXJEWDH-UHFFFAOYSA-N
XLogP5.93
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
[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)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134788878
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
1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone
CID 134795362
[4-[[4-(4-Chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 54584953
[4-[(4-Chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 56669045
2-(4-((2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl)methyl)phenyl)-N-methyl-N-propylacetamide
CID 90338489

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(4-chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 134795172) is [4-(4-chlorophenyl)-2-cyclopropyl-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-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCc2nc(C3CC3)nc(-c3ccc(Cl)cc3)c2CC1.
What is the InChIKey of [4-(4-chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MSDWFDPFXJEWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O/c26-19-9-5-15(6-10-19)22-20-11-13-32(14-12-21(20)30-23(31-22)16-1-2-16)24(33)17-3-7-18(8-4-17)25(27,28)29/h3-10,16H,1-2,11-14H2.
What are the key properties of [4-(4-chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(4-chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 471.91 g/mol, XLogP of 5.93, 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-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134795172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).