N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide

C25H27F3N2O — CID 3942551

IUPACN-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCCCN(Cc1cccn1Cc1ccccc1C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H27F3N2O/c1-3-4-15-30(24(31)20-11-13-22(14-12-20)25(26,27)28)18-23-10-7-16-29(23)17-21-9-6-5-8-19(21)2/h5-14,16H,3-4,15,17-18H2,1-2H3
InChIKeyNKCDHHKSRHVUBY-UHFFFAOYSA-N
MW428.50 g/mol
LogP6.31
Rot. Bonds8

About N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide

N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 3942551) has the molecular formula C25H27F3N2O and a molecular weight of 428.50 g/mol. Its IUPAC name is N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID3942551
Molecular FormulaC25H27F3N2O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC NameN-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCCCN(Cc1cccn1Cc1ccccc1C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H27F3N2O/c1-3-4-15-30(24(31)20-11-13-22(14-12-20)25(26,27)28)18-23-10-7-16-29(23)17-21-9-6-5-8-19(21)2/h5-14,16H,3-4,15,17-18H2,1-2H3
InChIKeyNKCDHHKSRHVUBY-UHFFFAOYSA-N
XLogP6.31
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 4317196
4-fluoro-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5182735
N-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3570217
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylpropanamide
CID 5128894
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 3992048
N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide
CID 3316132
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
CID 3342497
N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5041537
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylfuran-2-carboxamide
CID 42763815
N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide
CID 42777917
N-benzyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 5191452
1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3963263

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide (CID 3942551) is N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide is CCCCN(Cc1cccn1Cc1ccccc1C)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is NKCDHHKSRHVUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O/c1-3-4-15-30(24(31)20-11-13-22(14-12-20)25(26,27)28)18-23-10-7-16-29(23)17-21-9-6-5-8-19(21)2/h5-14,16H,3-4,15,17-18H2,1-2H3.
What are the key properties of N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide?
N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 428.50 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 3942551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).