3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide

C28H31BrF3N3O2 — CID 3970847

IUPAC3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)c1cccc(Br)c1
InChIInChI=1S/C28H31BrF3N3O2/c1-3-5-14-35(26(36)20-33(4-2)27(37)22-10-7-12-24(29)17-22)19-25-13-8-15-34(25)18-21-9-6-11-23(16-21)28(30,31)32/h6-13,15-17H,3-5,14,18-20H2,1-2H3
InChIKeyAGNHWBPUFALJDE-UHFFFAOYSA-N
MW578.47 g/mol
LogP6.61
Rot. Bonds11

About 3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide

3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide (PubChem CID 3970847) has the molecular formula C28H31BrF3N3O2 and a molecular weight of 578.47 g/mol. Its IUPAC name is 3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
PubChem CID3970847
Molecular FormulaC28H31BrF3N3O2
Molecular Weight578.47 g/mol
Exact Mass577.16
IUPAC Name3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)c1cccc(Br)c1
InChIInChI=1S/C28H31BrF3N3O2/c1-3-5-14-35(26(36)20-33(4-2)27(37)22-10-7-12-24(29)17-22)19-25-13-8-15-34(25)18-21-9-6-11-23(16-21)28(30,31)32/h6-13,15-17H,3-5,14,18-20H2,1-2H3
InChIKeyAGNHWBPUFALJDE-UHFFFAOYSA-N
XLogP6.61
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.47
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-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-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide
CID 4676986
N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]pentanamide
CID 3587109
N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5095657
N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide
CID 4020015
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
CID 3342497
3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42763514
N-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide
CID 42767680
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 5032060

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide?
The IUPAC name of 3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide (CID 3970847) is 3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide?
The canonical SMILES for 3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide is CCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide?
The InChIKey is AGNHWBPUFALJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrF3N3O2/c1-3-5-14-35(26(36)20-33(4-2)27(37)22-10-7-12-24(29)17-22)19-25-13-8-15-34(25)18-21-9-6-11-23(16-21)28(30,31)32/h6-13,15-17H,3-5,14,18-20H2,1-2H3.
What are the key properties of 3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide?
3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide has a molecular weight of 578.47 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide is sourced from PubChem (CID 3970847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).