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

C23H22BrF3N2O2 — CID 42763514

IUPAC3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
SMILESCOCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C23H22BrF3N2O2/c1-31-12-11-29(22(30)18-6-3-8-20(24)14-18)16-21-9-4-10-28(21)15-17-5-2-7-19(13-17)23(25,26)27/h2-10,13-14H,11-12,15-16H2,1H3
InChIKeyHYRAUBDNMVASDQ-UHFFFAOYSA-N
MW495.34 g/mol
LogP5.61
Rot. Bonds8

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

3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide (PubChem CID 42763514) has the molecular formula C23H22BrF3N2O2 and a molecular weight of 495.34 g/mol. Its IUPAC name is 3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
PubChem CID42763514
Molecular FormulaC23H22BrF3N2O2
Molecular Weight495.34 g/mol
Exact Mass494.08
IUPAC Name3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
SMILESCOCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C23H22BrF3N2O2/c1-31-12-11-29(22(30)18-6-3-8-20(24)14-18)16-21-9-4-10-28(21)15-17-5-2-7-19(13-17)23(25,26)27/h2-10,13-14H,11-12,15-16H2,1H3
InChIKeyHYRAUBDNMVASDQ-UHFFFAOYSA-N
XLogP5.61
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.34
LogP ≤ 55.61
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
4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3987815
3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3970847
N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4237805
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-bromo-N-(2-methoxyethyl)benzamide
CID 42776833
4-methoxy-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42763458
N-(2-methoxyethyl)-3-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butanamide
CID 3518515
3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 4031633
N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5095657
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
CID 3342497
N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide
CID 3302735
3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 5112092

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide (CID 42763514) is 3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide is COCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The InChIKey is HYRAUBDNMVASDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N2O2/c1-31-12-11-29(22(30)18-6-3-8-20(24)14-18)16-21-9-4-10-28(21)15-17-5-2-7-19(13-17)23(25,26)27/h2-10,13-14H,11-12,15-16H2,1H3.
What are the key properties of 3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide has a molecular weight of 495.34 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide is sourced from PubChem (CID 42763514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).