1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C38H33F4N5O8S — CID 11506014

IUPAC1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]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)NCCCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C38H33F4N5O8S/c1-53-24-11-13-29(26(18-24)36(49)43-15-5-8-35(48)44-20-22-9-14-31-32(16-22)55-21-54-31)47-30(19-34(46-47)38(40,41)42)37(50)45-28-12-10-23(17-27(28)39)25-6-3-4-7-33(25)56(2,51)52/h3-4,6-7,9-14,16-19H,5,8,15,20-21H2,1-2H3,(H,43,49)(H,44,48)(H,45,50)
InChIKeyLWUSIKMXCUHSCE-UHFFFAOYSA-N
MW795.77 g/mol
LogP5.92
Rot. Bonds13

About 1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11506014) has the molecular formula C38H33F4N5O8S and a molecular weight of 795.77 g/mol. Its IUPAC name is 1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11506014
Molecular FormulaC38H33F4N5O8S
Molecular Weight795.77 g/mol
Exact Mass795.20
IUPAC Name1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]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)NCCCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C38H33F4N5O8S/c1-53-24-11-13-29(26(18-24)36(49)43-15-5-8-35(48)44-20-22-9-14-31-32(16-22)55-21-54-31)47-30(19-34(46-47)38(40,41)42)37(50)45-28-12-10-23(17-27(28)39)25-6-3-4-7-33(25)56(2,51)52/h3-4,6-7,9-14,16-19H,5,8,15,20-21H2,1-2H3,(H,43,49)(H,44,48)(H,45,50)
InChIKeyLWUSIKMXCUHSCE-UHFFFAOYSA-N
XLogP5.92
TPSA166.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.77
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11506014) is 1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]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)NCCCC(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LWUSIKMXCUHSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F4N5O8S/c1-53-24-11-13-29(26(18-24)36(49)43-15-5-8-35(48)44-20-22-9-14-31-32(16-22)55-21-54-31)47-30(19-34(46-47)38(40,41)42)37(50)45-28-12-10-23(17-27(28)39)25-6-3-4-7-33(25)56(2,51)52/h3-4,6-7,9-14,16-19H,5,8,15,20-21H2,1-2H3,(H,43,49)(H,44,48)(H,45,50).
What are the key properties of 1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 795.77 g/mol, XLogP of 5.92, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11506014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).