N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide

C23H22ClF3N2O2 — CID 3992048

IUPACN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
SMILESCOCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22ClF3N2O2/c1-31-14-13-29(22(30)17-8-10-19(11-9-17)23(25,26)27)16-20-6-4-12-28(20)15-18-5-2-3-7-21(18)24/h2-12H,13-16H2,1H3
InChIKeyPAJXBJVUCSRCID-UHFFFAOYSA-N
MW450.89 g/mol
LogP5.50
Rot. Bonds8

About N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide

N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide (PubChem CID 3992048) has the molecular formula C23H22ClF3N2O2 and a molecular weight of 450.89 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
PubChem CID3992048
Molecular FormulaC23H22ClF3N2O2
Molecular Weight450.89 g/mol
Exact Mass450.13
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
SMILESCOCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22ClF3N2O2/c1-31-14-13-29(22(30)17-8-10-19(11-9-17)23(25,26)27)16-20-6-4-12-28(20)15-18-5-2-3-7-21(18)24/h2-12H,13-16H2,1H3
InChIKeyPAJXBJVUCSRCID-UHFFFAOYSA-N
XLogP5.50
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 4612906
4-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4679079
4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4617611
4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3987815
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
CID 4679082
N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3582787
N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 3942551
N-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3570217
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 3263865
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide
CID 4599345
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 3275693
N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4237805

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide (CID 3992048) is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide is COCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
The InChIKey is PAJXBJVUCSRCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O2/c1-31-14-13-29(22(30)17-8-10-19(11-9-17)23(25,26)27)16-20-6-4-12-28(20)15-18-5-2-3-7-21(18)24/h2-12H,13-16H2,1H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 450.89 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 3992048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).