N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C36H31F4N5O6S — CID 11513284

IUPACN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]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)NCCc2ccccc2)c1
InChIInChI=1S/C36H31F4N5O6S/c1-51-24-13-15-29(26(19-24)34(47)42-21-33(46)41-17-16-22-8-4-3-5-9-22)45-30(20-32(44-45)36(38,39)40)35(48)43-28-14-12-23(18-27(28)37)25-10-6-7-11-31(25)52(2,49)50/h3-15,18-20H,16-17,21H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)
InChIKeyQTZVSMFMYPHLHU-UHFFFAOYSA-N
MW737.73 g/mol
LogP5.45
Rot. Bonds12

About N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11513284) has the molecular formula C36H31F4N5O6S and a molecular weight of 737.73 g/mol. Its IUPAC name is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11513284
Molecular FormulaC36H31F4N5O6S
Molecular Weight737.73 g/mol
Exact Mass737.19
IUPAC NameN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]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)NCCc2ccccc2)c1
InChIInChI=1S/C36H31F4N5O6S/c1-51-24-13-15-29(26(19-24)34(47)42-21-33(46)41-17-16-22-8-4-3-5-9-22)45-30(20-32(44-45)36(38,39)40)35(48)43-28-14-12-23(18-27(28)37)25-10-6-7-11-31(25)52(2,49)50/h3-15,18-20H,16-17,21H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)
InChIKeyQTZVSMFMYPHLHU-UHFFFAOYSA-N
XLogP5.45
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.73
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11513284) is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]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)NCCc2ccccc2)c1.
What is the InChIKey of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is QTZVSMFMYPHLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F4N5O6S/c1-51-24-13-15-29(26(19-24)34(47)42-21-33(46)41-17-16-22-8-4-3-5-9-22)45-30(20-32(44-45)36(38,39)40)35(48)43-28-14-12-23(18-27(28)37)25-10-6-7-11-31(25)52(2,49)50/h3-15,18-20H,16-17,21H2,1-2H3,(H,41,46)(H,42,47)(H,43,48).
What are the key properties of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 737.73 g/mol, XLogP of 5.45, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11513284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).