[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone

C27H19ClF3N3O — CID 134794104

IUPAC[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCc2nc(-c3ccc(Cl)cc3)nc(-c3ccccc3)c2C1
InChIInChI=1S/C27H19ClF3N3O/c28-21-12-8-18(9-13-21)25-32-23-14-15-34(16-22(23)24(33-25)17-4-2-1-3-5-17)26(35)19-6-10-20(11-7-19)27(29,30)31/h1-13H,14-16H2
InChIKeyNTDQDZPVNUHOFS-UHFFFAOYSA-N
MW493.92 g/mol
LogP6.68
Rot. Bonds3

About [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone

[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 134794104) has the molecular formula C27H19ClF3N3O and a molecular weight of 493.92 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID134794104
Molecular FormulaC27H19ClF3N3O
Molecular Weight493.92 g/mol
Exact Mass493.12
IUPAC Name[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCc2nc(-c3ccc(Cl)cc3)nc(-c3ccccc3)c2C1
InChIInChI=1S/C27H19ClF3N3O/c28-21-12-8-18(9-13-21)25-32-23-14-15-34(16-22(23)24(33-25)17-4-2-1-3-5-17)26(35)19-6-10-20(11-7-19)27(29,30)31/h1-13H,14-16H2
InChIKeyNTDQDZPVNUHOFS-UHFFFAOYSA-N
XLogP6.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.92
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 134794104) is [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCc2nc(-c3ccc(Cl)cc3)nc(-c3ccccc3)c2C1.
What is the InChIKey of [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is NTDQDZPVNUHOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N3O/c28-21-12-8-18(9-13-21)25-32-23-14-15-34(16-22(23)24(33-25)17-4-2-1-3-5-17)26(35)19-6-10-20(11-7-19)27(29,30)31/h1-13H,14-16H2.
What are the key properties of [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 493.92 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134794104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).