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

C31H35F3N2O2 — CID 42864128

IUPACN-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1ccccc1CN1CC(CN(CC(C)C)C(=O)c2ccccc2)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C31H35F3N2O2/c1-22(2)17-36(30(37)23-10-5-4-6-11-23)20-26-19-35(18-25-12-7-8-15-29(25)38-3)21-28(26)24-13-9-14-27(16-24)31(32,33)34/h4-16,22,26,28H,17-21H2,1-3H3
InChIKeyQJJCEXSGMCMPCV-UHFFFAOYSA-N
MW524.63 g/mol
LogP6.73
Rot. Bonds9

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

N-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 42864128) has the molecular formula C31H35F3N2O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID42864128
Molecular FormulaC31H35F3N2O2
Molecular Weight524.63 g/mol
Exact Mass524.27
IUPAC NameN-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1ccccc1CN1CC(CN(CC(C)C)C(=O)c2ccccc2)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C31H35F3N2O2/c1-22(2)17-36(30(37)23-10-5-4-6-11-23)20-26-19-35(18-25-12-7-8-15-29(25)38-3)21-28(26)24-13-9-14-27(16-24)31(32,33)34/h4-16,22,26,28H,17-21H2,1-3H3
InChIKeyQJJCEXSGMCMPCV-UHFFFAOYSA-N
XLogP6.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 56.73
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-(2-methylpropyl)-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 42864132
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-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 129428861
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-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide
CID 129427944
N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 98633174
4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 92992610
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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (CID 42864128) is N-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is COc1ccccc1CN1CC(CN(CC(C)C)C(=O)c2ccccc2)C(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is QJJCEXSGMCMPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O2/c1-22(2)17-36(30(37)23-10-5-4-6-11-23)20-26-19-35(18-25-12-7-8-15-29(25)38-3)21-28(26)24-13-9-14-27(16-24)31(32,33)34/h4-16,22,26,28H,17-21H2,1-3H3.
What are the key properties of N-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
N-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 524.63 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42864128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).