N-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide

C29H34F3N3O — CID 42864132

IUPACN-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCC(C)CN(CC1CN(Cc2cccn2C)CC1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1
InChIInChI=1S/C29H34F3N3O/c1-21(2)16-35(28(36)22-9-5-4-6-10-22)18-24-17-34(19-26-13-8-14-33(26)3)20-27(24)23-11-7-12-25(15-23)29(30,31)32/h4-15,21,24,27H,16-20H2,1-3H3
InChIKeyKOBWRSMFAUIYFX-UHFFFAOYSA-N
MW497.61 g/mol
LogP6.06
Rot. Bonds8

About N-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide

N-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 42864132) has the molecular formula C29H34F3N3O and a molecular weight of 497.61 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID42864132
Molecular FormulaC29H34F3N3O
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC NameN-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCC(C)CN(CC1CN(Cc2cccn2C)CC1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1
InChIInChI=1S/C29H34F3N3O/c1-21(2)16-35(28(36)22-9-5-4-6-10-22)18-24-17-34(19-26-13-8-14-33(26)3)20-27(24)23-11-7-12-25(15-23)29(30,31)32/h4-15,21,24,27H,16-20H2,1-3H3
InChIKeyKOBWRSMFAUIYFX-UHFFFAOYSA-N
XLogP6.06
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42847924
N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 92992548
N-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42864128
N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46063046
4-fluoro-N-(2-methylpropyl)-N-[[4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide
CID 46037210
4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide
CID 129427944
4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 92992610
N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 42847936
4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 46063039
N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 42864135
4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 129428721
4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46062983

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of N-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide (CID 42864132) is N-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for N-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide is CC(C)CN(CC1CN(Cc2cccn2C)CC1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1.
What is the InChIKey of N-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is KOBWRSMFAUIYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O/c1-21(2)16-35(28(36)22-9-5-4-6-10-22)18-24-17-34(19-26-13-8-14-33(26)3)20-27(24)23-11-7-12-25(15-23)29(30,31)32/h4-15,21,24,27H,16-20H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?
N-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 497.61 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 42864132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).