6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C27H26ClF3N4O3 — CID 70824503

IUPAC6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCC(O)n1c(N2CCCC2c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C27H26ClF3N4O3/c1-16(36)35-25(38)21-15-33(24(37)18-6-10-20(28)11-7-18)14-12-22(21)32-26(35)34-13-2-3-23(34)17-4-8-19(9-5-17)27(29,30)31/h4-11,16,23,36H,2-3,12-15H2,1H3
InChIKeyONVLKPADEFOIEU-UHFFFAOYSA-N
MW546.98 g/mol
LogP4.97
Rot. Bonds4

About 6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 70824503) has the molecular formula C27H26ClF3N4O3 and a molecular weight of 546.98 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID70824503
Molecular FormulaC27H26ClF3N4O3
Molecular Weight546.98 g/mol
Exact Mass546.16
IUPAC Name6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCC(O)n1c(N2CCCC2c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C27H26ClF3N4O3/c1-16(36)35-25(38)21-15-33(24(37)18-6-10-20(28)11-7-18)14-12-22(21)32-26(35)34-13-2-3-23(34)17-4-8-19(9-5-17)27(29,30)31/h4-11,16,23,36H,2-3,12-15H2,1H3
InChIKeyONVLKPADEFOIEU-UHFFFAOYSA-N
XLogP4.97
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.98
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 70824503) is 6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is CC(O)n1c(N2CCCC2c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of 6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ONVLKPADEFOIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3/c1-16(36)35-25(38)21-15-33(24(37)18-6-10-20(28)11-7-18)14-12-22(21)32-26(35)34-13-2-3-23(34)17-4-8-19(9-5-17)27(29,30)31/h4-11,16,23,36H,2-3,12-15H2,1H3.
What are the key properties of 6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 546.98 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-3-(1-hydroxyethyl)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 70824503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).