(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine

C21H21F6NO — CID 11596867

IUPAC(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine
SMILESCc1ccccc1[C@@H]1CNCC[C@@H]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6NO/c1-13-4-2-3-5-17(13)18-11-28-7-6-19(18)29-12-14-8-15(20(22,23)24)10-16(9-14)21(25,26)27/h2-5,8-10,18-19,28H,6-7,11-12H2,1H3/t18-,19-/m0/s1
InChIKeyGCYIOAMVFXCHBI-OALUTQOASA-N
MW417.39 g/mol
LogP5.69
Rot. Bonds4

About (3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine

(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine (PubChem CID 11596867) has the molecular formula C21H21F6NO and a molecular weight of 417.39 g/mol. Its IUPAC name is (3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine.

Molecular Properties

Compound Name(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine
PubChem CID11596867
Molecular FormulaC21H21F6NO
Molecular Weight417.39 g/mol
Exact Mass417.15
IUPAC Name(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine
SMILESCc1ccccc1[C@@H]1CNCC[C@@H]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6NO/c1-13-4-2-3-5-17(13)18-11-28-7-6-19(18)29-12-14-8-15(20(22,23)24)10-16(9-14)21(25,26)27/h2-5,8-10,18-19,28H,6-7,11-12H2,1H3/t18-,19-/m0/s1
InChIKeyGCYIOAMVFXCHBI-OALUTQOASA-N
XLogP5.69
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 ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
CID 11669243
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine
CID 11604554
[(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
4-[(3,5-dichlorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
CID 69336383
[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 87788292
3-(4-fluoro-2-methylphenyl)-4-[(2-fluorophenyl)methoxy]piperidine
CID 11638283
3-(4-fluoro-2-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine;2-pyrrolidin-1-ylacetaldehyde
CID 87793867
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide
CID 58990699
3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine
CID 73320138
(3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 52917329
(2S,3S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
CID 158310806

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine?
The IUPAC name of (3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine (CID 11596867) is (3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine.
What is the SMILES notation for (3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine?
The canonical SMILES for (3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine is Cc1ccccc1[C@@H]1CNCC[C@@H]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine?
The InChIKey is GCYIOAMVFXCHBI-OALUTQOASA-N. The full InChI is InChI=1S/C21H21F6NO/c1-13-4-2-3-5-17(13)18-11-28-7-6-19(18)29-12-14-8-15(20(22,23)24)10-16(9-14)21(25,26)27/h2-5,8-10,18-19,28H,6-7,11-12H2,1H3/t18-,19-/m0/s1.
What are the key properties of (3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine?
(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine has a molecular weight of 417.39 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine is sourced from PubChem (CID 11596867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).