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

C32H35F3N2O3 — CID 42864135

IUPACN-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
SMILESCc1ccc(C(=O)N(CC(C)C)CC2CN(Cc3ccc4c(c3)OCO4)CC2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H35F3N2O3/c1-21(2)15-37(31(38)24-10-7-22(3)8-11-24)18-26-17-36(16-23-9-12-29-30(13-23)40-20-39-29)19-28(26)25-5-4-6-27(14-25)32(33,34)35/h4-14,21,26,28H,15-20H2,1-3H3
InChIKeyJOSMNFIHBCDWBT-UHFFFAOYSA-N
MW552.64 g/mol
LogP6.76
Rot. Bonds8

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

N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide (PubChem CID 42864135) has the molecular formula C32H35F3N2O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
PubChem CID42864135
Molecular FormulaC32H35F3N2O3
Molecular Weight552.64 g/mol
Exact Mass552.26
IUPAC NameN-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
SMILESCc1ccc(C(=O)N(CC(C)C)CC2CN(Cc3ccc4c(c3)OCO4)CC2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H35F3N2O3/c1-21(2)15-37(31(38)24-10-7-22(3)8-11-24)18-26-17-36(16-23-9-12-29-30(13-23)40-20-39-29)19-28(26)25-5-4-6-27(14-25)32(33,34)35/h4-14,21,26,28H,15-20H2,1-3H3
InChIKeyJOSMNFIHBCDWBT-UHFFFAOYSA-N
XLogP6.76
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 56.76
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]-N-(2-methylpropyl)benzamide
CID 46063046
4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide
CID 129427944
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-[[4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide
CID 46037210
N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42847924
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-[(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-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 100897552
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]-4-methyl-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide (CID 42864135) is N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-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]-4-methyl-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide is Cc1ccc(C(=O)N(CC(C)C)CC2CN(Cc3ccc4c(c3)OCO4)CC2c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide?
The InChIKey is JOSMNFIHBCDWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N2O3/c1-21(2)15-37(31(38)24-10-7-22(3)8-11-24)18-26-17-36(16-23-9-12-29-30(13-23)40-20-39-29)19-28(26)25-5-4-6-27(14-25)32(33,34)35/h4-14,21,26,28H,15-20H2,1-3H3.
What are the key properties of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide?
N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide has a molecular weight of 552.64 g/mol, XLogP of 6.76, 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]-4-methyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42864135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).