(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone

C28H32F6N2O2 — CID 86606055

IUPAC(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone
SMILESC[C@@H](O[C@H]1CCN(C(=O)C2CCC(N)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F6N2O2/c1-17(20-13-21(27(29,30)31)15-22(14-20)28(32,33)34)38-25-11-12-36(16-24(25)18-5-3-2-4-6-18)26(37)19-7-9-23(35)10-8-19/h2-6,13-15,17,19,23-25H,7-12,16,35H2,1H3/t17-,19?,23?,24?,25+/m1/s1
InChIKeyJZZCAGMUOQXGSK-GLAHZZPPSA-N
MW542.56 g/mol
LogP6.70
Rot. Bonds5

About (4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone

(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone (PubChem CID 86606055) has the molecular formula C28H32F6N2O2 and a molecular weight of 542.56 g/mol. Its IUPAC name is (4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone
PubChem CID86606055
Molecular FormulaC28H32F6N2O2
Molecular Weight542.56 g/mol
Exact Mass542.24
IUPAC Name(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone
SMILESC[C@@H](O[C@H]1CCN(C(=O)C2CCC(N)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F6N2O2/c1-17(20-13-21(27(29,30)31)15-22(14-20)28(32,33)34)38-25-11-12-36(16-24(25)18-5-3-2-4-6-18)26(37)19-7-9-23(35)10-8-19/h2-6,13-15,17,19,23-25H,7-12,16,35H2,1H3/t17-,19?,23?,24?,25+/m1/s1
InChIKeyJZZCAGMUOQXGSK-GLAHZZPPSA-N
XLogP6.70
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid
CID 87795344
[4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid
CID 87795743
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-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate
CID 90974558
1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride
CID 86606041
2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 86606051
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
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
N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide
CID 69350904
N-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetamide
CID 91186990
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383

Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone?
The IUPAC name of (4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone (CID 86606055) is (4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for (4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone?
The canonical SMILES for (4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone is C[C@@H](O[C@H]1CCN(C(=O)C2CCC(N)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone?
The InChIKey is JZZCAGMUOQXGSK-GLAHZZPPSA-N. The full InChI is InChI=1S/C28H32F6N2O2/c1-17(20-13-21(27(29,30)31)15-22(14-20)28(32,33)34)38-25-11-12-36(16-24(25)18-5-3-2-4-6-18)26(37)19-7-9-23(35)10-8-19/h2-6,13-15,17,19,23-25H,7-12,16,35H2,1H3/t17-,19?,23?,24?,25+/m1/s1.
What are the key properties of (4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone?
(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone has a molecular weight of 542.56 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 86606055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).