N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide

C24H25F3N2O — CID 3455354

IUPACN-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
SMILESCC(C)C(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N2O/c1-18(2)23(30)29(15-19-8-4-3-5-9-19)17-22-12-7-13-28(22)16-20-10-6-11-21(14-20)24(25,26)27/h3-14,18H,15-17H2,1-2H3
InChIKeyOYDVKKZSRUMGLG-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.74
Rot. Bonds7

About N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide

N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide (PubChem CID 3455354) has the molecular formula C24H25F3N2O and a molecular weight of 414.47 g/mol. Its IUPAC name is N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
PubChem CID3455354
Molecular FormulaC24H25F3N2O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC NameN-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
SMILESCC(C)C(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N2O/c1-18(2)23(30)29(15-19-8-4-3-5-9-19)17-22-12-7-13-28(22)16-20-10-6-11-21(14-20)24(25,26)27/h3-14,18H,15-17H2,1-2H3
InChIKeyOYDVKKZSRUMGLG-UHFFFAOYSA-N
XLogP5.74
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3651212
N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3546858
N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3582787
N-benzyl-2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 3322916
(2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 7283456
1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4212233
N-(2-methoxyethyl)-3-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butanamide
CID 3518515
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide
CID 4676986
N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide
CID 42767690
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3505126
N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4237805
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-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide?
The IUPAC name of N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide (CID 3455354) is N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide.
What is the SMILES notation for N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide?
The canonical SMILES for N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide is CC(C)C(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide?
The InChIKey is OYDVKKZSRUMGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O/c1-18(2)23(30)29(15-19-8-4-3-5-9-19)17-22-12-7-13-28(22)16-20-10-6-11-21(14-20)24(25,26)27/h3-14,18H,15-17H2,1-2H3.
What are the key properties of N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide?
N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide has a molecular weight of 414.47 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide is sourced from PubChem (CID 3455354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).