1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C25H27F4N3O3S — CID 59807672

IUPAC1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCCN(C)C)c1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C25H27F4N3O3S/c1-16-21(24(33)30-18-7-9-19(10-8-18)36(4,34)35)15-32(13-5-12-31(2)3)23(16)20-11-6-17(26)14-22(20)25(27,28)29/h6-11,14-15H,5,12-13H2,1-4H3,(H,30,33)
InChIKeyNROLTFGWUHWLFE-UHFFFAOYSA-N
MW525.57 g/mol
LogP5.23
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 59807672) has the molecular formula C25H27F4N3O3S and a molecular weight of 525.57 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID59807672
Molecular FormulaC25H27F4N3O3S
Molecular Weight525.57 g/mol
Exact Mass525.17
IUPAC Name1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCCN(C)C)c1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C25H27F4N3O3S/c1-16-21(24(33)30-18-7-9-19(10-8-18)36(4,34)35)15-32(13-5-12-31(2)3)23(16)20-11-6-17(26)14-22(20)25(27,28)29/h6-11,14-15H,5,12-13H2,1-4H3,(H,30,33)
InChIKeyNROLTFGWUHWLFE-UHFFFAOYSA-N
XLogP5.23
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 59807672) is 1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCCN(C)C)c1-c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is NROLTFGWUHWLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O3S/c1-16-21(24(33)30-18-7-9-19(10-8-18)36(4,34)35)15-32(13-5-12-31(2)3)23(16)20-11-6-17(26)14-22(20)25(27,28)29/h6-11,14-15H,5,12-13H2,1-4H3,(H,30,33).
What are the key properties of 1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 59807672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).