[4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid

C26H28F3N3O4S — CID 174693474

IUPAC[4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
SMILESCCCCNC(=O)Cn1cc(C(=O)Nc2ccc(CS(=O)O)cc2)c(C)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H28F3N3O4S/c1-3-4-13-30-23(33)15-32-14-21(25(34)31-19-11-9-18(10-12-19)16-37(35)36)17(2)24(32)20-7-5-6-8-22(20)26(27,28)29/h5-12,14H,3-4,13,15-16H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)
InChIKeyMVKOEHCMNAYKRO-UHFFFAOYSA-N
MW535.59 g/mol
LogP5.37
Rot. Bonds10

About [4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid

[4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid (PubChem CID 174693474) has the molecular formula C26H28F3N3O4S and a molecular weight of 535.59 g/mol. Its IUPAC name is [4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
PubChem CID174693474
Molecular FormulaC26H28F3N3O4S
Molecular Weight535.59 g/mol
Exact Mass535.18
IUPAC Name[4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
SMILESCCCCNC(=O)Cn1cc(C(=O)Nc2ccc(CS(=O)O)cc2)c(C)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H28F3N3O4S/c1-3-4-13-30-23(33)15-32-14-21(25(34)31-19-11-9-18(10-12-19)16-37(35)36)17(2)24(32)20-7-5-6-8-22(20)26(27,28)29/h5-12,14H,3-4,13,15-16H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)
InChIKeyMVKOEHCMNAYKRO-UHFFFAOYSA-N
XLogP5.37
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
CID 174775234
[4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate
CID 174693478
1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58538835
4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 174214288
N-butyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 4826239
5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 135157756
N-[4-[[[2-(pentanoylamino)-2-phenylacetyl]amino]methyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91347044
N-pentyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108951939
1-N-butyl-2-N-phenylbenzene-1,2-dicarboxamide
CID 13492483
2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808020
N-octadecyl-2-(trifluoromethyl)benzamide
CID 91726413
N-hexadecyl-2-(trifluoromethyl)benzamide
CID 91726412

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid?
The IUPAC name of [4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid (CID 174693474) is [4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid is CCCCNC(=O)Cn1cc(C(=O)Nc2ccc(CS(=O)O)cc2)c(C)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of [4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid?
The InChIKey is MVKOEHCMNAYKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4S/c1-3-4-13-30-23(33)15-32-14-21(25(34)31-19-11-9-18(10-12-19)16-37(35)36)17(2)24(32)20-7-5-6-8-22(20)26(27,28)29/h5-12,14H,3-4,13,15-16H2,1-2H3,(H,30,33)(H,31,34)(H,35,36).
What are the key properties of [4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid?
[4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid has a molecular weight of 535.59 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid is sourced from PubChem (CID 174693474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).