1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C26H29F3N2O2 — CID 3685628

IUPAC1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCCCCc1c(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)c(C)n1Cc1ccccc1OC
InChIInChI=1S/C26H29F3N2O2/c1-4-5-6-10-21-24(18-12-14-20(15-13-18)26(27,28)29)23(25(30)32)17(2)31(21)16-19-9-7-8-11-22(19)33-3/h7-9,11-15H,4-6,10,16H2,1-3H3,(H2,30,32)
InChIKeyKBQJEZJQFIZSEF-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.37
Rot. Bonds9

About 1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 3685628) has the molecular formula C26H29F3N2O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID3685628
Molecular FormulaC26H29F3N2O2
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Name1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCCCCc1c(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)c(C)n1Cc1ccccc1OC
InChIInChI=1S/C26H29F3N2O2/c1-4-5-6-10-21-24(18-12-14-20(15-13-18)26(27,28)29)23(25(30)32)17(2)31(21)16-19-9-7-8-11-22(19)33-3/h7-9,11-15H,4-6,10,16H2,1-3H3,(H2,30,32)
InChIKeyKBQJEZJQFIZSEF-UHFFFAOYSA-N
XLogP6.37
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(dimethylamino)phenyl]-1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3763798
4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide
CID 3740985
5-butyl-4-(4-cyanophenyl)-1-[(2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3824561
4-(3-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3737651
1-benzyl-5-butyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3731786
1-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3741401
1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3748147
5-butyl-1-[(2-methoxyphenyl)methyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide
CID 3781030
1-benzyl-2-methyl-5-pentyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3690557
1-butyl-5-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3773578
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968
1-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3766380

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 3685628) is 1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is CCCCCc1c(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)c(C)n1Cc1ccccc1OC.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is KBQJEZJQFIZSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O2/c1-4-5-6-10-21-24(18-12-14-20(15-13-18)26(27,28)29)23(25(30)32)17(2)31(21)16-19-9-7-8-11-22(19)33-3/h7-9,11-15H,4-6,10,16H2,1-3H3,(H2,30,32).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 3685628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).