(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide

C32H31F7N2O — CID 11844329

IUPAC(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC2(CCc3ccccc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C32H31F7N2O/c33-26-7-5-22(6-8-26)27(10-14-41-15-12-30(13-16-41)11-9-23-3-1-2-4-28(23)30)29(42)40-20-21-17-24(31(34,35)36)19-25(18-21)32(37,38)39/h1-8,17-19,27H,9-16,20H2,(H,40,42)/t27-/m0/s1
InChIKeyQQDUSGGWVYDXCA-MHZLTWQESA-N
MW592.60 g/mol
LogP7.63
Rot. Bonds7

About (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide

(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide (PubChem CID 11844329) has the molecular formula C32H31F7N2O and a molecular weight of 592.60 g/mol. Its IUPAC name is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide.

Molecular Properties

Compound Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide
PubChem CID11844329
Molecular FormulaC32H31F7N2O
Molecular Weight592.60 g/mol
Exact Mass592.23
IUPAC Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC2(CCc3ccccc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C32H31F7N2O/c33-26-7-5-22(6-8-26)27(10-14-41-15-12-30(13-16-41)11-9-23-3-1-2-4-28(23)30)29(42)40-20-21-17-24(31(34,35)36)19-25(18-21)32(37,38)39/h1-8,17-19,27H,9-16,20H2,(H,40,42)/t27-/m0/s1
InChIKeyQQDUSGGWVYDXCA-MHZLTWQESA-N
XLogP7.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Lomitapide
CID 9853053
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
CID 6918854
(2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-isobutyl-2,5-dioxopiperazin-1-yl]-N,N-dimethylethanamide
CID 11465834
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide
CID 11590596
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methylacetamide
CID 11662784
2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexyl}-isobutyramide
CID 21955222
4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexanecarboxylic acid [1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-amide
CID 22293475
CCR2 Antagonist
CID 44454820
4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexanecarboxylic acid 3,5-bis-trifluoromethyl-benzylamide
CID 10483816
trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 44425645
trans-(1R,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylpropyl)-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425647
trans-(1S,3R)-1-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425652

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide?
The IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide (CID 11844329) is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide.
What is the SMILES notation for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide?
The canonical SMILES for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC2(CCc3ccccc32)CC1)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide?
The InChIKey is QQDUSGGWVYDXCA-MHZLTWQESA-N. The full InChI is InChI=1S/C32H31F7N2O/c33-26-7-5-22(6-8-26)27(10-14-41-15-12-30(13-16-41)11-9-23-3-1-2-4-28(23)30)29(42)40-20-21-17-24(31(34,35)36)19-25(18-21)32(37,38)39/h1-8,17-19,27H,9-16,20H2,(H,40,42)/t27-/m0/s1.
What are the key properties of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide?
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide has a molecular weight of 592.60 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutanamide is sourced from PubChem (CID 11844329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).