1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone

C22H21F6NO2 — CID 86606806

IUPAC1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)C1
InChIInChI=1S/C22H21F6NO2/c1-14(30)29-8-7-20(19(12-29)16-5-3-2-4-6-16)31-13-15-9-17(21(23,24)25)11-18(10-15)22(26,27)28/h2-6,9-11,19-20H,7-8,12-13H2,1H3/t19?,20-/m0/s1
InChIKeyIKADUHUHGBTVKP-ANYOKISRSA-N
MW445.40 g/mol
LogP5.65
Rot. Bonds4

About 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone

1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone (PubChem CID 86606806) has the molecular formula C22H21F6NO2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
PubChem CID86606806
Molecular FormulaC22H21F6NO2
Molecular Weight445.40 g/mol
Exact Mass445.15
IUPAC Name1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)C1
InChIInChI=1S/C22H21F6NO2/c1-14(30)29-8-7-20(19(12-29)16-5-3-2-4-6-16)31-13-15-9-17(21(23,24)25)11-18(10-15)22(26,27)28/h2-6,9-11,19-20H,7-8,12-13H2,1H3/t19?,20-/m0/s1
InChIKeyIKADUHUHGBTVKP-ANYOKISRSA-N
XLogP5.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 87677296
2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606833
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenyl-N-propylpiperidine-1-carboxamide
CID 87676901
[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 87678551
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]acetamide
CID 87675846
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone
CID 143258439
1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 69061936
[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 87677853
[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 11548035
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone
CID 11584639
(3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87619247

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone (CID 86606806) is 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone is CC(=O)N1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)C1.
What is the InChIKey of 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone?
The InChIKey is IKADUHUHGBTVKP-ANYOKISRSA-N. The full InChI is InChI=1S/C22H21F6NO2/c1-14(30)29-8-7-20(19(12-29)16-5-3-2-4-6-16)31-13-15-9-17(21(23,24)25)11-18(10-15)22(26,27)28/h2-6,9-11,19-20H,7-8,12-13H2,1H3/t19?,20-/m0/s1.
What are the key properties of 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone?
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone has a molecular weight of 445.40 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone is sourced from PubChem (CID 86606806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).