2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-pyrrolidin-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

C38H38F4N6OS — CID 71486715

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-pyrrolidin-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(CCCN3CCCC3)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
InChIInChI=1S/C38H38F4N6OS/c39-31-18-10-27(11-19-31)25-50-37-43-36(49)32-5-3-6-33(32)47(37)24-35-45-44-34(7-4-22-46-20-1-2-21-46)48(35)23-26-8-12-28(13-9-26)29-14-16-30(17-15-29)38(40,41)42/h8-19H,1-7,20-25H2
InChIKeyWHQNDODSSAWZEZ-UHFFFAOYSA-N
MW702.82 g/mol
LogP7.57
Rot. Bonds12

About 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-pyrrolidin-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-pyrrolidin-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 71486715) has the molecular formula C38H38F4N6OS and a molecular weight of 702.82 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-pyrrolidin-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-pyrrolidin-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 CID71486715
Molecular FormulaC38H38F4N6OS
Molecular Weight702.82 g/mol
Exact Mass702.28
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-pyrrolidin-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(CCCN3CCCC3)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
InChIInChI=1S/C38H38F4N6OS/c39-31-18-10-27(11-19-31)25-50-37-43-36(49)32-5-3-6-33(32)47(37)24-35-45-44-34(7-4-22-46-20-1-2-21-46)48(35)23-26-8-12-28(13-9-26)29-14-16-30(17-15-29)38(40,41)42/h8-19H,1-7,20-25H2
InChIKeyWHQNDODSSAWZEZ-UHFFFAOYSA-N
XLogP7.57
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.82
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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 71486715) is 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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(CCCN3CCCC3)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-pyrrolidin-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 WHQNDODSSAWZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F4N6OS/c39-31-18-10-27(11-19-31)25-50-37-43-36(49)32-5-3-6-33(32)47(37)24-35-45-44-34(7-4-22-46-20-1-2-21-46)48(35)23-26-8-12-28(13-9-26)29-14-16-30(17-15-29)38(40,41)42/h8-19H,1-7,20-25H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-(3-pyrrolidin-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-pyrrolidin-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 702.82 g/mol, XLogP of 7.57, 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-pyrrolidin-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 71486715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).