2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one

C32H36F3NO2 — CID 70844537

IUPAC2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
SMILESCC(C)Cc1ccccc1C(C)C(=O)N1CCC[C@H]([C@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)C1
InChIInChI=1S/C32H36F3NO2/c1-22(2)20-25-12-7-8-14-29(25)23(3)31(37)36-19-9-13-26(21-36)30(24-10-5-4-6-11-24)38-28-17-15-27(16-18-28)32(33,34)35/h4-8,10-12,14-18,22-23,26,30H,9,13,19-21H2,1-3H3/t23?,26-,30+/m0/s1
InChIKeyXBGAZRQRVSQWBF-JBUJWQJGSA-N
MW523.64 g/mol
LogP8.07
Rot. Bonds8

About 2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one

2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one (PubChem CID 70844537) has the molecular formula C32H36F3NO2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
PubChem CID70844537
Molecular FormulaC32H36F3NO2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
SMILESCC(C)Cc1ccccc1C(C)C(=O)N1CCC[C@H]([C@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)C1
InChIInChI=1S/C32H36F3NO2/c1-22(2)20-25-12-7-8-14-29(25)23(3)31(37)36-19-9-13-26(21-36)30(24-10-5-4-6-11-24)38-28-17-15-27(16-18-28)32(33,34)35/h4-8,10-12,14-18,22-23,26,30H,9,13,19-21H2,1-3H3/t23?,26-,30+/m0/s1
InChIKeyXBGAZRQRVSQWBF-JBUJWQJGSA-N
XLogP8.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-1-ol
CID 68971762
(3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid
CID 149432474
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-phenoxypropan-1-one
CID 124726818
6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one
CID 21287289
7-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one
CID 21287417
1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone
CID 119594480
diphenyl-[1-[3-[4-(trifluoromethyl)phenoxy]butyl]piperidin-4-yl]methanol
CID 54669634
2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 154287849
(2R)-N-(1-methylpiperidin-4-yl)-2-[2-(2-methylpropyl)phenyl]propanamide
CID 89455243
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 124677545
1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 119595885
3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxylic acid
CID 66862259

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one (CID 70844537) is 2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one is CC(C)Cc1ccccc1C(C)C(=O)N1CCC[C@H]([C@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)C1.
What is the InChIKey of 2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is XBGAZRQRVSQWBF-JBUJWQJGSA-N. The full InChI is InChI=1S/C32H36F3NO2/c1-22(2)20-25-12-7-8-14-29(25)23(3)31(37)36-19-9-13-26(21-36)30(24-10-5-4-6-11-24)38-28-17-15-27(16-18-28)32(33,34)35/h4-8,10-12,14-18,22-23,26,30H,9,13,19-21H2,1-3H3/t23?,26-,30+/m0/s1.
What are the key properties of 2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one?
2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 523.64 g/mol, XLogP of 8.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70844537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).