N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

C31H33F3N2O3 — CID 46063046

IUPACN-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC1CN(Cc2ccc3c(c2)OCO3)CC1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1
InChIInChI=1S/C31H33F3N2O3/c1-21(2)15-36(30(37)23-7-4-3-5-8-23)18-25-17-35(16-22-11-12-28-29(13-22)39-20-38-28)19-27(25)24-9-6-10-26(14-24)31(32,33)34/h3-14,21,25,27H,15-20H2,1-2H3
InChIKeyBZAJHVYCKFSBJP-UHFFFAOYSA-N
MW538.61 g/mol
LogP6.45
Rot. Bonds8

About N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 46063046) has the molecular formula C31H33F3N2O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID46063046
Molecular FormulaC31H33F3N2O3
Molecular Weight538.61 g/mol
Exact Mass538.24
IUPAC NameN-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC1CN(Cc2ccc3c(c2)OCO3)CC1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1
InChIInChI=1S/C31H33F3N2O3/c1-21(2)15-36(30(37)23-7-4-3-5-8-23)18-25-17-35(16-22-11-12-28-29(13-22)39-20-38-28)19-27(25)24-9-6-10-26(14-24)31(32,33)34/h3-14,21,25,27H,15-20H2,1-2H3
InChIKeyBZAJHVYCKFSBJP-UHFFFAOYSA-N
XLogP6.45
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 42864135
N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42847924
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
N-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42864128
N-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 42864132
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-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 129428721
4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 46063039
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-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42869969
N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 46037212

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (CID 46063046) is N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is CC(C)CN(CC1CN(Cc2ccc3c(c2)OCO3)CC1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is BZAJHVYCKFSBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O3/c1-21(2)15-36(30(37)23-7-4-3-5-8-23)18-25-17-35(16-22-11-12-28-29(13-22)39-20-38-28)19-27(25)24-9-6-10-26(14-24)31(32,33)34/h3-14,21,25,27H,15-20H2,1-2H3.
What are the key properties of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 538.61 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 46063046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).