(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine

C21H21F6NO — CID 86606034

IUPAC(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine
SMILESC[C@H](O[C@H]1CCNCC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6NO/c1-13(15-9-16(20(22,23)24)11-17(10-15)21(25,26)27)29-19-7-8-28-12-18(19)14-5-3-2-4-6-14/h2-6,9-11,13,18-19,28H,7-8,12H2,1H3/t13-,18?,19-/m0/s1
InChIKeyJOCZXBKXZXEDCA-IMWIMMFESA-N
MW417.39 g/mol
LogP5.95
Rot. Bonds4

About (3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine

(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine (PubChem CID 86606034) has the molecular formula C21H21F6NO and a molecular weight of 417.39 g/mol. Its IUPAC name is (3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine.

Molecular Properties

Compound Name(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine
PubChem CID86606034
Molecular FormulaC21H21F6NO
Molecular Weight417.39 g/mol
Exact Mass417.15
IUPAC Name(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine
SMILESC[C@H](O[C@H]1CCNCC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6NO/c1-13(15-9-16(20(22,23)24)11-17(10-15)21(25,26)27)29-19-7-8-28-12-18(19)14-5-3-2-4-6-14/h2-6,9-11,13,18-19,28H,7-8,12H2,1H3/t13-,18?,19-/m0/s1
InChIKeyJOCZXBKXZXEDCA-IMWIMMFESA-N
XLogP5.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone
CID 87795079
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-3-ylpiperidine;dihydrochloride
CID 171930549
2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 87795748
(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone
CID 86606055
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383
(3R,4R)-3-phenyl-4-[4-(trifluoromethyl)phenyl]piperidine
CID 14181100
(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]piperidine
CID 56605871
1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one
CID 86606049
[4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid
CID 87795743
[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid
CID 87795344
2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid
CID 87795141
tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate
CID 91340415

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine?
The IUPAC name of (3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine (CID 86606034) is (3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine.
What is the SMILES notation for (3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine?
The canonical SMILES for (3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine is C[C@H](O[C@H]1CCNCC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine?
The InChIKey is JOCZXBKXZXEDCA-IMWIMMFESA-N. The full InChI is InChI=1S/C21H21F6NO/c1-13(15-9-16(20(22,23)24)11-17(10-15)21(25,26)27)29-19-7-8-28-12-18(19)14-5-3-2-4-6-14/h2-6,9-11,13,18-19,28H,7-8,12H2,1H3/t13-,18?,19-/m0/s1.
What are the key properties of (3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine?
(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine has a molecular weight of 417.39 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine is sourced from PubChem (CID 86606034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).