N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide

C24H24ClF3N2O — CID 5095657

IUPACN-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H24ClF3N2O/c1-2-3-12-30(23(31)19-8-5-10-21(25)15-19)17-22-11-6-13-29(22)16-18-7-4-9-20(14-18)24(26,27)28/h4-11,13-15H,2-3,12,16-17H2,1H3
InChIKeySGEVJUDFKSFVBE-UHFFFAOYSA-N
MW448.92 g/mol
LogP6.65
Rot. Bonds8

About N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide

N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide (PubChem CID 5095657) has the molecular formula C24H24ClF3N2O and a molecular weight of 448.92 g/mol. Its IUPAC name is N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
PubChem CID5095657
Molecular FormulaC24H24ClF3N2O
Molecular Weight448.92 g/mol
Exact Mass448.15
IUPAC NameN-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H24ClF3N2O/c1-2-3-12-30(23(31)19-8-5-10-21(25)15-19)17-22-11-6-13-29(22)16-18-7-4-9-20(14-18)24(26,27)28/h4-11,13-15H,2-3,12,16-17H2,1H3
InChIKeySGEVJUDFKSFVBE-UHFFFAOYSA-N
XLogP6.65
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.92
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide
CID 4683403
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
CID 3342497
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3505126
3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3970847
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide
CID 4212490
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 3359910
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-4-phenylbenzamide
CID 3387480
N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5214112
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 5032060
1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3888000
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-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The IUPAC name of N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide (CID 5095657) is N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide.
What is the SMILES notation for N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The canonical SMILES for N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide is CCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The InChIKey is SGEVJUDFKSFVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O/c1-2-3-12-30(23(31)19-8-5-10-21(25)15-19)17-22-11-6-13-29(22)16-18-7-4-9-20(14-18)24(26,27)28/h4-11,13-15H,2-3,12,16-17H2,1H3.
What are the key properties of N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide has a molecular weight of 448.92 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide is sourced from PubChem (CID 5095657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).