2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C33H26F4N4O3S — CID 71181754

IUPAC2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H26F4N4O3S/c34-25-14-6-21(7-15-25)19-45-32-39-30(42)26-2-1-3-27(26)41(32)18-29-38-16-28(31(43)44)40(29)17-20-4-8-22(9-5-20)23-10-12-24(13-11-23)33(35,36)37/h4-16H,1-3,17-19H2,(H,43,44)
InChIKeyDGPWDOOSEOKKEE-UHFFFAOYSA-N
MW634.66 g/mol
LogP6.84
Rot. Bonds9

About 2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 71181754) has the molecular formula C33H26F4N4O3S and a molecular weight of 634.66 g/mol. Its IUPAC name is 2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID71181754
Molecular FormulaC33H26F4N4O3S
Molecular Weight634.66 g/mol
Exact Mass634.17
IUPAC Name2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H26F4N4O3S/c34-25-14-6-21(7-15-25)19-45-32-39-30(42)26-2-1-3-27(26)41(32)18-29-38-16-28(31(43)44)40(29)17-20-4-8-22(9-5-20)23-10-12-24(13-11-23)33(35,36)37/h4-16H,1-3,17-19H2,(H,43,44)
InChIKeyDGPWDOOSEOKKEE-UHFFFAOYSA-N
XLogP6.84
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.66
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 71181754) is 2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is O=C(O)c1cnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is DGPWDOOSEOKKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F4N4O3S/c34-25-14-6-21(7-15-25)19-45-32-39-30(42)26-2-1-3-27(26)41(32)18-29-38-16-28(31(43)44)40(29)17-20-4-8-22(9-5-20)23-10-12-24(13-11-23)33(35,36)37/h4-16H,1-3,17-19H2,(H,43,44).
What are the key properties of 2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 634.66 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 71181754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).