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

C28H32F3N3O2 — CID 3505126

IUPACN-[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)c1ccccc1
InChIInChI=1S/C28H32F3N3O2/c1-3-5-16-34(26(35)21-32(4-2)27(36)23-12-7-6-8-13-23)20-25-15-10-17-33(25)19-22-11-9-14-24(18-22)28(29,30)31/h6-15,17-18H,3-5,16,19-21H2,1-2H3
InChIKeyJIJNIPDQWFVAOL-UHFFFAOYSA-N
MW499.58 g/mol
LogP5.85
Rot. Bonds11

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

N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide (PubChem CID 3505126) has the molecular formula C28H32F3N3O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide.

Molecular Properties

Compound NameN-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
PubChem CID3505126
Molecular FormulaC28H32F3N3O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC NameN-[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)c1ccccc1
InChIInChI=1S/C28H32F3N3O2/c1-3-5-16-34(26(35)21-32(4-2)27(36)23-12-7-6-8-13-23)20-25-15-10-17-33(25)19-22-11-9-14-24(18-22)28(29,30)31/h6-15,17-18H,3-5,16,19-21H2,1-2H3
InChIKeyJIJNIPDQWFVAOL-UHFFFAOYSA-N
XLogP5.85
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.85
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-ethyl-4-phenylbenzamide
CID 3387480
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 3359910
3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3970847
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-2-phenylacetamide
CID 4676986
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
CID 3342497
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-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide
CID 42767680
N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]-2-phenylbutanamide
CID 3309617
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 5032060

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide?
The IUPAC name of N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide (CID 3505126) is N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide.
What is the SMILES notation for N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide?
The canonical SMILES for 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)c1ccccc1.
What is the InChIKey of N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide?
The InChIKey is JIJNIPDQWFVAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O2/c1-3-5-16-34(26(35)21-32(4-2)27(36)23-12-7-6-8-13-23)20-25-15-10-17-33(25)19-22-11-9-14-24(18-22)28(29,30)31/h6-15,17-18H,3-5,16,19-21H2,1-2H3.
What are the key properties of N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide?
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide has a molecular weight of 499.58 g/mol, XLogP of 5.85, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide is sourced from PubChem (CID 3505126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).