N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide

C24H25F3N2O — CID 3342497

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
SMILESCCCCN(Cc1cccn1Cc1ccccc1)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N2O/c1-2-3-14-29(23(30)20-11-7-12-21(16-20)24(25,26)27)18-22-13-8-15-28(22)17-19-9-5-4-6-10-19/h4-13,15-16H,2-3,14,17-18H2,1H3
InChIKeyPITNGAFKJMLMPE-UHFFFAOYSA-N
MW414.47 g/mol
LogP6.00
Rot. Bonds8

About N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide

N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide (PubChem CID 3342497) has the molecular formula C24H25F3N2O and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
PubChem CID3342497
Molecular FormulaC24H25F3N2O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
SMILESCCCCN(Cc1cccn1Cc1ccccc1)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N2O/c1-2-3-14-29(23(30)20-11-7-12-21(16-20)24(25,26)27)18-22-13-8-15-28(22)17-19-9-5-4-6-10-19/h4-13,15-16H,2-3,14,17-18H2,1H3
InChIKeyPITNGAFKJMLMPE-UHFFFAOYSA-N
XLogP6.00
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5095657
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide
CID 4683403
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3505126
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide
CID 3387480
3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3970847
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 3359910
N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5214112
N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3582787
N-ethyl-3-fluoro-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]benzamide
CID 3481604
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide
CID 4676986
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 5032060
N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 42763441

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide (CID 3342497) is N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide is CCCCN(Cc1cccn1Cc1ccccc1)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide?
The InChIKey is PITNGAFKJMLMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O/c1-2-3-14-29(23(30)20-11-7-12-21(16-20)24(25,26)27)18-22-13-8-15-28(22)17-19-9-5-4-6-10-19/h4-13,15-16H,2-3,14,17-18H2,1H3.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide?
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide has a molecular weight of 414.47 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3342497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).