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

C40H43F4N7OS — CID 71614098

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCN(CCN1CCCCC1)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H43F4N7OS/c1-48(22-23-49-20-3-2-4-21-49)25-36-46-47-37(51(36)24-28-8-12-30(13-9-28)31-14-16-32(17-15-31)40(42,43)44)26-50-35-7-5-6-34(35)38(52)45-39(50)53-27-29-10-18-33(41)19-11-29/h8-19H,2-7,20-27H2,1H3
InChIKeyDRUHJMPEAVCDDR-UHFFFAOYSA-N
MW745.89 g/mol
LogP7.45
Rot. Bonds13

About 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-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-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-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 71614098) has the molecular formula C40H43F4N7OS and a molecular weight of 745.89 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-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-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID71614098
Molecular FormulaC40H43F4N7OS
Molecular Weight745.89 g/mol
Exact Mass745.32
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCN(CCN1CCCCC1)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H43F4N7OS/c1-48(22-23-49-20-3-2-4-21-49)25-36-46-47-37(51(36)24-28-8-12-30(13-9-28)31-14-16-32(17-15-31)40(42,43)44)26-50-35-7-5-6-34(35)38(52)45-39(50)53-27-29-10-18-33(41)19-11-29/h8-19H,2-7,20-27H2,1H3
InChIKeyDRUHJMPEAVCDDR-UHFFFAOYSA-N
XLogP7.45
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.89
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-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-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-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-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 71614098) is 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-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-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-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-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CN(CCN1CCCCC1)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-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 DRUHJMPEAVCDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F4N7OS/c1-48(22-23-49-20-3-2-4-21-49)25-36-46-47-37(51(36)24-28-8-12-30(13-9-28)31-14-16-32(17-15-31)40(42,43)44)26-50-35-7-5-6-34(35)38(52)45-39(50)53-27-29-10-18-33(41)19-11-29/h8-19H,2-7,20-27H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-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-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-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 745.89 g/mol, XLogP of 7.45, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-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 71614098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).