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

C34H27F4N3O4S — CID 71181634

IUPACmethyl 3-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1onc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)c1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H27F4N3O4S/c1-44-32(43)30-27(17-20-5-9-22(10-6-20)23-11-13-24(14-12-23)34(36,37)38)28(40-45-30)18-41-29-4-2-3-26(29)31(42)39-33(41)46-19-21-7-15-25(35)16-8-21/h5-16H,2-4,17-19H2,1H3
InChIKeyKPEBRTGINDEADZ-UHFFFAOYSA-N
MW649.67 g/mol
LogP7.26
Rot. Bonds9

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

methyl 3-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2-oxazole-5-carboxylate (PubChem CID 71181634) has the molecular formula C34H27F4N3O4S and a molecular weight of 649.67 g/mol. Its IUPAC name is methyl 3-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2-oxazole-5-carboxylate
PubChem CID71181634
Molecular FormulaC34H27F4N3O4S
Molecular Weight649.67 g/mol
Exact Mass649.17
IUPAC Namemethyl 3-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1onc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)c1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H27F4N3O4S/c1-44-32(43)30-27(17-20-5-9-22(10-6-20)23-11-13-24(14-12-23)34(36,37)38)28(40-45-30)18-41-29-4-2-3-26(29)31(42)39-33(41)46-19-21-7-15-25(35)16-8-21/h5-16H,2-4,17-19H2,1H3
InChIKeyKPEBRTGINDEADZ-UHFFFAOYSA-N
XLogP7.26
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]amino]-2-methylpropanoate
CID 90218918
methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate
CID 90218593
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
1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 90227555
1-[[5-(aminomethyl)-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 71181707
N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 118012069
ethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate
CID 71613716
2,2-dideuterio-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 58546221
N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 54770137
diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide
CID 66546017
1-[[5-[1-[2-(dimethylamino)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 71181861
N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide
CID 58546248

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2-oxazole-5-carboxylate (CID 71181634) is methyl 3-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2-oxazole-5-carboxylate is COC(=O)c1onc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)c1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 3-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2-oxazole-5-carboxylate?
The InChIKey is KPEBRTGINDEADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F4N3O4S/c1-44-32(43)30-27(17-20-5-9-22(10-6-20)23-11-13-24(14-12-23)34(36,37)38)28(40-45-30)18-41-29-4-2-3-26(29)31(42)39-33(41)46-19-21-7-15-25(35)16-8-21/h5-16H,2-4,17-19H2,1H3.
What are the key properties of methyl 3-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2-oxazole-5-carboxylate?
methyl 3-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2-oxazole-5-carboxylate has a molecular weight of 649.67 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 71181634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).