2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

C39H40F4N6OS — CID 71614498

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESO=c1nc(SCc2ccc(F)cc2)n(Cc2nnc(CCCN3CCCCC3)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
InChIInChI=1S/C39H40F4N6OS/c40-32-19-11-28(12-20-32)26-51-38-44-37(50)33-6-4-7-34(33)48(38)25-36-46-45-35(8-5-23-47-21-2-1-3-22-47)49(36)24-27-9-13-29(14-10-27)30-15-17-31(18-16-30)39(41,42)43/h9-20H,1-8,21-26H2
InChIKeyKMGVWPWRRLWZJP-UHFFFAOYSA-N
MW716.85 g/mol
LogP7.96
Rot. Bonds12

About 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 71614498) has the molecular formula C39H40F4N6OS and a molecular weight of 716.85 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID71614498
Molecular FormulaC39H40F4N6OS
Molecular Weight716.85 g/mol
Exact Mass716.29
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESO=c1nc(SCc2ccc(F)cc2)n(Cc2nnc(CCCN3CCCCC3)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
InChIInChI=1S/C39H40F4N6OS/c40-32-19-11-28(12-20-32)26-51-38-44-37(50)33-6-4-7-34(33)48(38)25-36-46-45-35(8-5-23-47-21-2-1-3-22-47)49(36)24-27-9-13-29(14-10-27)30-15-17-31(18-16-30)39(41,42)43/h9-20H,1-8,21-26H2
InChIKeyKMGVWPWRRLWZJP-UHFFFAOYSA-N
XLogP7.96
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.85
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 71614498) is 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is O=c1nc(SCc2ccc(F)cc2)n(Cc2nnc(CCCN3CCCCC3)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is KMGVWPWRRLWZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F4N6OS/c40-32-19-11-28(12-20-32)26-51-38-44-37(50)33-6-4-7-34(33)48(38)25-36-46-45-35(8-5-23-47-21-2-1-3-22-47)49(36)24-27-9-13-29(14-10-27)30-15-17-31(18-16-30)39(41,42)43/h9-20H,1-8,21-26H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 716.85 g/mol, XLogP of 7.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-piperidin-1-ylpropyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 71614498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).