ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate

C32H29Cl2F3N4O4 — CID 59581397

IUPACethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate
SMILESCCOC(=O)CC(C(N)=O)c1c(C(=O)N(C)[C@H](C)c2ccc(C(F)(F)F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C32H29Cl2F3N4O4/c1-4-45-26(42)17-23(30(38)43)27-28(31(44)40(3)18(2)19-9-13-21(14-10-19)32(35,36)37)39-41(25-8-6-5-7-24(25)34)29(27)20-11-15-22(33)16-12-20/h5-16,18,23H,4,17H2,1-3H3,(H2,38,43)/t18-,23?/m1/s1
InChIKeyVKPHLDWTWQDXQS-FKSKYRLFSA-N
MW661.51 g/mol
LogP7.22
Rot. Bonds10

About ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate

ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate (PubChem CID 59581397) has the molecular formula C32H29Cl2F3N4O4 and a molecular weight of 661.51 g/mol. Its IUPAC name is ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate
PubChem CID59581397
Molecular FormulaC32H29Cl2F3N4O4
Molecular Weight661.51 g/mol
Exact Mass660.15
IUPAC Nameethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate
SMILESCCOC(=O)CC(C(N)=O)c1c(C(=O)N(C)[C@H](C)c2ccc(C(F)(F)F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C32H29Cl2F3N4O4/c1-4-45-26(42)17-23(30(38)43)27-28(31(44)40(3)18(2)19-9-13-21(14-10-19)32(35,36)37)39-41(25-8-6-5-7-24(25)34)29(27)20-11-15-22(33)16-12-20/h5-16,18,23H,4,17H2,1-3H3,(H2,38,43)/t18-,23?/m1/s1
InChIKeyVKPHLDWTWQDXQS-FKSKYRLFSA-N
XLogP7.22
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.51
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate (CID 59581397) is ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate is CCOC(=O)CC(C(N)=O)c1c(C(=O)N(C)[C@H](C)c2ccc(C(F)(F)F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate?
The InChIKey is VKPHLDWTWQDXQS-FKSKYRLFSA-N. The full InChI is InChI=1S/C32H29Cl2F3N4O4/c1-4-45-26(42)17-23(30(38)43)27-28(31(44)40(3)18(2)19-9-13-21(14-10-19)32(35,36)37)39-41(25-8-6-5-7-24(25)34)29(27)20-11-15-22(33)16-12-20/h5-16,18,23H,4,17H2,1-3H3,(H2,38,43)/t18-,23?/m1/s1.
What are the key properties of ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate?
ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate has a molecular weight of 661.51 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate is sourced from PubChem (CID 59581397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).