5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide

C23H24F3N3O2 — CID 4989275

IUPAC5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
SMILESCCCCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1Cc1ccccn1
InChIInChI=1S/C23H24F3N3O2/c1-3-4-11-19-21(16-8-7-10-18(13-16)31-23(24,25)26)20(22(27)30)15(2)29(19)14-17-9-5-6-12-28-17/h5-10,12-13H,3-4,11,14H2,1-2H3,(H2,27,30)
InChIKeyZJOQWSSCLCMARO-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.25
Rot. Bonds8

About 5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide

5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide (PubChem CID 4989275) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
PubChem CID4989275
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
SMILESCCCCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1Cc1ccccn1
InChIInChI=1S/C23H24F3N3O2/c1-3-4-11-19-21(16-8-7-10-18(13-16)31-23(24,25)26)20(22(27)30)15(2)29(19)14-17-9-5-6-12-28-17/h5-10,12-13H,3-4,11,14H2,1-2H3,(H2,27,30)
InChIKeyZJOQWSSCLCMARO-UHFFFAOYSA-N
XLogP5.25
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 3481918
1-benzyl-2-methyl-5-propyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 4988191
4-(3-hydroxyphenyl)-2-methyl-5-propyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 4987970
1-butyl-5-ethyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 5100318
1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-propyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 3775192
methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate
CID 3711389
5-butyl-1-[(2-methoxyphenyl)methyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide
CID 3781030
5-ethyl-2-methyl-1-(2-piperidin-1-ylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 3474849
1,5-dibutyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 3748139
1-benzyl-5-butyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3731786
5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide
CID 3849110
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
CID 3864834

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide (CID 4989275) is 5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide is CCCCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1Cc1ccccn1.
What is the InChIKey of 5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The InChIKey is ZJOQWSSCLCMARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-3-4-11-19-21(16-8-7-10-18(13-16)31-23(24,25)26)20(22(27)30)15(2)29(19)14-17-9-5-6-12-28-17/h5-10,12-13H,3-4,11,14H2,1-2H3,(H2,27,30).
What are the key properties of 5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 4989275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).