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

C40H45F4N7OS — CID 71181668

IUPAC1-[[5-[1-[2-(diethylamino)ethyl-methylamino]ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCCN(CC)CCN(C)C(C)c1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H45F4N7OS/c1-5-49(6-2)23-22-48(4)27(3)37-47-46-36(51(37)24-28-10-14-30(15-11-28)31-16-18-32(19-17-31)40(42,43)44)25-50-35-9-7-8-34(35)38(52)45-39(50)53-26-29-12-20-33(41)21-13-29/h10-21,27H,5-9,22-26H2,1-4H3
InChIKeyHIUBDEQUJJHTKT-UHFFFAOYSA-N
MW747.91 g/mol
LogP7.87
Rot. Bonds15

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

1-[[5-[1-[2-(diethylamino)ethyl-methylamino]ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 71181668) has the molecular formula C40H45F4N7OS and a molecular weight of 747.91 g/mol. Its IUPAC name is 1-[[5-[1-[2-(diethylamino)ethyl-methylamino]ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[5-[1-[2-(diethylamino)ethyl-methylamino]ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID71181668
Molecular FormulaC40H45F4N7OS
Molecular Weight747.91 g/mol
Exact Mass747.33
IUPAC Name1-[[5-[1-[2-(diethylamino)ethyl-methylamino]ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCCN(CC)CCN(C)C(C)c1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H45F4N7OS/c1-5-49(6-2)23-22-48(4)27(3)37-47-46-36(51(37)24-28-10-14-30(15-11-28)31-16-18-32(19-17-31)40(42,43)44)25-50-35-9-7-8-34(35)38(52)45-39(50)53-26-29-12-20-33(41)21-13-29/h10-21,27H,5-9,22-26H2,1-4H3
InChIKeyHIUBDEQUJJHTKT-UHFFFAOYSA-N
XLogP7.87
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.91
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[1-[2-(diethylamino)ethyl-methylamino]ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 1-[[5-[1-[2-(diethylamino)ethyl-methylamino]ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 71181668) is 1-[[5-[1-[2-(diethylamino)ethyl-methylamino]ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 1-[[5-[1-[2-(diethylamino)ethyl-methylamino]ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 1-[[5-[1-[2-(diethylamino)ethyl-methylamino]ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CCN(CC)CCN(C)C(C)c1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[[5-[1-[2-(diethylamino)ethyl-methylamino]ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is HIUBDEQUJJHTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F4N7OS/c1-5-49(6-2)23-22-48(4)27(3)37-47-46-36(51(37)24-28-10-14-30(15-11-28)31-16-18-32(19-17-31)40(42,43)44)25-50-35-9-7-8-34(35)38(52)45-39(50)53-26-29-12-20-33(41)21-13-29/h10-21,27H,5-9,22-26H2,1-4H3.
What are the key properties of 1-[[5-[1-[2-(diethylamino)ethyl-methylamino]ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
1-[[5-[1-[2-(diethylamino)ethyl-methylamino]ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 747.91 g/mol, XLogP of 7.87, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[1-[2-(diethylamino)ethyl-methylamino]ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 71181668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).