(2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one

C23H26F3NO2 — CID 139089491

IUPAC(2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
SMILESCO[C@](C(=O)N1[C@@H](C)C[C@H](C)C[C@H]1c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H26F3NO2/c1-16-14-17(2)27(20(15-16)18-10-6-4-7-11-18)21(28)22(29-3,23(24,25)26)19-12-8-5-9-13-19/h4-13,16-17,20H,14-15H2,1-3H3/t16-,17-,20-,22-/m0/s1
InChIKeyZBYUREYSNKIYLG-TZLLFPAYSA-N
MW405.46 g/mol
LogP5.48
Rot. Bonds4

About (2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one

(2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one (PubChem CID 139089491) has the molecular formula C23H26F3NO2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
PubChem CID139089491
Molecular FormulaC23H26F3NO2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name(2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
SMILESCO[C@](C(=O)N1[C@@H](C)C[C@H](C)C[C@H]1c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H26F3NO2/c1-16-14-17(2)27(20(15-16)18-10-6-4-7-11-18)21(28)22(29-3,23(24,25)26)19-12-8-5-9-13-19/h4-13,16-17,20H,14-15H2,1-3H3/t16-,17-,20-,22-/m0/s1
InChIKeyZBYUREYSNKIYLG-TZLLFPAYSA-N
XLogP5.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2366548
N-(1-Benzyl-piperidin-4-yl)-2-(3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-acetamide
CID 10812455
1-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-ethanone
CID 44307089
[(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate
CID 122600775
(6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600932
3-Morpholinone, 4-isopropyl-2-phenyl-
CID 3056628
Benzilamide, N-ethyl-N-(1-methyl-1,2,3,6-tetrahydro-4-pyridyl)methyl-, hydrochloride
CID 24834801
4-Methyl-2-[3-(trifluoromethyl)phenyl]morpholin-3-one
CID 10634995
4-Benzyl-2,2-dimethyl-6,6-diphenylmorpholine-3,5-dione
CID 12282992
Ethyl 3-(cyclohexylmethoxy)-2-oxo-3-phenylpiperidine-1-carboxylate
CID 44305119
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-2-phenylacetamide
CID 44413090
2-Phenylmethoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 45900487

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The IUPAC name of (2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one (CID 139089491) is (2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The canonical SMILES for (2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one is CO[C@](C(=O)N1[C@@H](C)C[C@H](C)C[C@H]1c1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The InChIKey is ZBYUREYSNKIYLG-TZLLFPAYSA-N. The full InChI is InChI=1S/C23H26F3NO2/c1-16-14-17(2)27(20(15-16)18-10-6-4-7-11-18)21(28)22(29-3,23(24,25)26)19-12-8-5-9-13-19/h4-13,16-17,20H,14-15H2,1-3H3/t16-,17-,20-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
(2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one has a molecular weight of 405.46 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one is sourced from PubChem (CID 139089491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).