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

C24H19ClF3N3O — CID 134791296

IUPAC[4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCc2nc(C3CC3)nc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C24H19ClF3N3O/c25-18-9-5-14(6-10-18)21-19-13-31(12-11-20(19)29-22(30-21)15-1-2-15)23(32)16-3-7-17(8-4-16)24(26,27)28/h3-10,15H,1-2,11-13H2
InChIKeyTYIUXLHMEGCKCC-UHFFFAOYSA-N
MW457.88 g/mol
LogP5.89
Rot. Bonds3

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

[4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 134791296) has the molecular formula C24H19ClF3N3O and a molecular weight of 457.88 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID134791296
Molecular FormulaC24H19ClF3N3O
Molecular Weight457.88 g/mol
Exact Mass457.12
IUPAC Name[4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCc2nc(C3CC3)nc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C24H19ClF3N3O/c25-18-9-5-14(6-10-18)21-19-13-31(12-11-20(19)29-22(30-21)15-1-2-15)23(32)16-3-7-17(8-4-16)24(26,27)28/h3-10,15H,1-2,11-13H2
InChIKeyTYIUXLHMEGCKCC-UHFFFAOYSA-N
XLogP5.89
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 134791296) is [4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)-2-cyclopropyl-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(C3CC3)nc(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of [4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is TYIUXLHMEGCKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O/c25-18-9-5-14(6-10-18)21-19-13-31(12-11-20(19)29-22(30-21)15-1-2-15)23(32)16-3-7-17(8-4-16)24(26,27)28/h3-10,15H,1-2,11-13H2.
What are the key properties of [4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 457.88 g/mol, XLogP of 5.89, 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-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134791296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).