N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide

C29H36F4N2O — CID 92992642

IUPACN-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(C[C@@H]1CN(CC2CCCCC2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H36F4N2O/c1-20(2)35(28(36)22-11-13-26(30)14-12-22)18-24-17-34(16-21-7-4-3-5-8-21)19-27(24)23-9-6-10-25(15-23)29(31,32)33/h6,9-15,20-21,24,27H,3-5,7-8,16-19H2,1-2H3/t24-,27+/m0/s1
InChIKeyXSLRPMKHGXJIJI-RPLLCQBOSA-N
MW504.61 g/mol
LogP6.99
Rot. Bonds7

About N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide

N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide (PubChem CID 92992642) has the molecular formula C29H36F4N2O and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
PubChem CID92992642
Molecular FormulaC29H36F4N2O
Molecular Weight504.61 g/mol
Exact Mass504.28
IUPAC NameN-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(C[C@@H]1CN(CC2CCCCC2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H36F4N2O/c1-20(2)35(28(36)22-11-13-26(30)14-12-22)18-24-17-34(16-21-7-4-3-5-8-21)19-27(24)23-9-6-10-25(15-23)29(31,32)33/h6,9-15,20-21,24,27H,3-5,7-8,16-19H2,1-2H3/t24-,27+/m0/s1
InChIKeyXSLRPMKHGXJIJI-RPLLCQBOSA-N
XLogP6.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992657
4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 98634800
N-[[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 129422722
4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 46063067
4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 42864145
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-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 92992610
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-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992519
4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 42864074

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide (CID 92992642) is N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide is CC(C)N(C[C@@H]1CN(CC2CCCCC2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The InChIKey is XSLRPMKHGXJIJI-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H36F4N2O/c1-20(2)35(28(36)22-11-13-26(30)14-12-22)18-24-17-34(16-21-7-4-3-5-8-21)19-27(24)23-9-6-10-25(15-23)29(31,32)33/h6,9-15,20-21,24,27H,3-5,7-8,16-19H2,1-2H3/t24-,27+/m0/s1.
What are the key properties of N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide has a molecular weight of 504.61 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-1-(cyclohexylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 92992642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).