1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C35H28ClF4N5O6S — CID 11650676

IUPAC1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)NCC(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C35H28ClF4N5O6S/c1-51-23-12-14-28(25(16-23)33(47)42-19-32(46)41-18-20-7-10-22(36)11-8-20)45-29(17-31(44-45)35(38,39)40)34(48)43-27-13-9-21(15-26(27)37)24-5-3-4-6-30(24)52(2,49)50/h3-17H,18-19H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)
InChIKeyUXKMKGJENNNNMH-UHFFFAOYSA-N
MW758.15 g/mol
LogP6.06
Rot. Bonds11

About 1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11650676) has the molecular formula C35H28ClF4N5O6S and a molecular weight of 758.15 g/mol. Its IUPAC name is 1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11650676
Molecular FormulaC35H28ClF4N5O6S
Molecular Weight758.15 g/mol
Exact Mass757.14
IUPAC Name1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)NCC(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C35H28ClF4N5O6S/c1-51-23-12-14-28(25(16-23)33(47)42-19-32(46)41-18-20-7-10-22(36)11-8-20)45-29(17-31(44-45)35(38,39)40)34(48)43-27-13-9-21(15-26(27)37)24-5-3-4-6-30(24)52(2,49)50/h3-17H,18-19H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)
InChIKeyUXKMKGJENNNNMH-UHFFFAOYSA-N
XLogP6.06
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.15
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11650676) is 1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)NCC(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is UXKMKGJENNNNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClF4N5O6S/c1-51-23-12-14-28(25(16-23)33(47)42-19-32(46)41-18-20-7-10-22(36)11-8-20)45-29(17-31(44-45)35(38,39)40)34(48)43-27-13-9-21(15-26(27)37)24-5-3-4-6-30(24)52(2,49)50/h3-17H,18-19H2,1-2H3,(H,41,46)(H,42,47)(H,43,48).
What are the key properties of 1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 758.15 g/mol, XLogP of 6.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11650676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).