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

C23H22ClF3N2O2 — CID 3987815

IUPAC4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
SMILESCOCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClF3N2O2/c1-31-13-12-29(22(30)18-7-9-20(24)10-8-18)16-21-6-3-11-28(21)15-17-4-2-5-19(14-17)23(25,26)27/h2-11,14H,12-13,15-16H2,1H3
InChIKeyMXWBGEAEABKPFU-UHFFFAOYSA-N
MW450.89 g/mol
LogP5.50
Rot. Bonds8

About 4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide

4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide (PubChem CID 3987815) has the molecular formula C23H22ClF3N2O2 and a molecular weight of 450.89 g/mol. Its IUPAC name is 4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
PubChem CID3987815
Molecular FormulaC23H22ClF3N2O2
Molecular Weight450.89 g/mol
Exact Mass450.13
IUPAC Name4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
SMILESCOCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClF3N2O2/c1-31-13-12-29(22(30)18-7-9-20(24)10-8-18)16-21-6-3-11-28(21)15-17-4-2-5-19(14-17)23(25,26)27/h2-11,14H,12-13,15-16H2,1H3
InChIKeyMXWBGEAEABKPFU-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

N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3582787
N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4237805
3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42763514
4-methoxy-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42763458
3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 4031633
N-(2-methoxyethyl)-3-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butanamide
CID 3518515
N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide
CID 3302735
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4597619
N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5095657
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 3992048
2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide
CID 5004501
(2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 7283456

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide (CID 3987815) is 4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide is COCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The InChIKey is MXWBGEAEABKPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O2/c1-31-13-12-29(22(30)18-7-9-20(24)10-8-18)16-21-6-3-11-28(21)15-17-4-2-5-19(14-17)23(25,26)27/h2-11,14H,12-13,15-16H2,1H3.
What are the key properties of 4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]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 4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide is sourced from PubChem (CID 3987815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).