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

C31H34F4N2O2 — CID 129428721

IUPAC4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1cccc([C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C31H34F4N2O2/c1-21(2)16-37(30(38)23-10-12-27(32)13-11-23)19-25-18-36(17-22-6-4-8-26(14-22)31(33,34)35)20-29(25)24-7-5-9-28(15-24)39-3/h4-15,21,25,29H,16-20H2,1-3H3/t25-,29-/m0/s1
InChIKeyDNBQODSTDCIEPN-SVEHJYQDSA-N
MW542.62 g/mol
LogP6.87
Rot. Bonds9

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

4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 129428721) has the molecular formula C31H34F4N2O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID129428721
Molecular FormulaC31H34F4N2O2
Molecular Weight542.62 g/mol
Exact Mass542.26
IUPAC Name4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1cccc([C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C31H34F4N2O2/c1-21(2)16-37(30(38)23-10-12-27(32)13-11-23)19-25-18-36(17-22-6-4-8-26(14-22)31(33,34)35)20-29(25)24-7-5-9-28(15-24)39-3/h4-15,21,25,29H,16-20H2,1-3H3/t25-,29-/m0/s1
InChIKeyDNBQODSTDCIEPN-SVEHJYQDSA-N
XLogP6.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-fluoro-N-[[4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42864009
4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 46063039
N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 42847936
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-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide
CID 129427147
N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 100897552
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
4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 98634800
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 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (CID 129428721) is 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is COc1cccc([C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is DNBQODSTDCIEPN-SVEHJYQDSA-N. The full InChI is InChI=1S/C31H34F4N2O2/c1-21(2)16-37(30(38)23-10-12-27(32)13-11-23)19-25-18-36(17-22-6-4-8-26(14-22)31(33,34)35)20-29(25)24-7-5-9-28(15-24)39-3/h4-15,21,25,29H,16-20H2,1-3H3/t25-,29-/m0/s1.
What are the key properties of 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 542.62 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 129428721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).