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

C27H30F6N2O2 — CID 87795079

IUPAC[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone
SMILESC[C@H](O[C@H]1CCN(C(=O)C2CCNCC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F6N2O2/c1-17(20-13-21(26(28,29)30)15-22(14-20)27(31,32)33)37-24-9-12-35(25(36)19-7-10-34-11-8-19)16-23(24)18-5-3-2-4-6-18/h2-6,13-15,17,19,23-24,34H,7-12,16H2,1H3/t17-,23?,24-/m0/s1
InChIKeyASBHJXOIUMYFGR-LZCUNHEZSA-N
MW528.54 g/mol
LogP6.19
Rot. Bonds5

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

[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone (PubChem CID 87795079) has the molecular formula C27H30F6N2O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is [(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone
PubChem CID87795079
Molecular FormulaC27H30F6N2O2
Molecular Weight528.54 g/mol
Exact Mass528.22
IUPAC Name[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone
SMILESC[C@H](O[C@H]1CCN(C(=O)C2CCNCC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F6N2O2/c1-17(20-13-21(26(28,29)30)15-22(14-20)27(31,32)33)37-24-9-12-35(25(36)19-7-10-34-11-8-19)16-23(24)18-5-3-2-4-6-18/h2-6,13-15,17,19,23-24,34H,7-12,16H2,1H3/t17-,23?,24-/m0/s1
InChIKeyASBHJXOIUMYFGR-LZCUNHEZSA-N
XLogP6.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone
CID 86606055
[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
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
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
tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate
CID 90974558
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
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383
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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone?
The IUPAC name of [(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone (CID 87795079) is [(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone is C[C@H](O[C@H]1CCN(C(=O)C2CCNCC2)CC1c1ccccc1)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-phenylpiperidin-1-yl]-piperidin-4-ylmethanone?
The InChIKey is ASBHJXOIUMYFGR-LZCUNHEZSA-N. The full InChI is InChI=1S/C27H30F6N2O2/c1-17(20-13-21(26(28,29)30)15-22(14-20)27(31,32)33)37-24-9-12-35(25(36)19-7-10-34-11-8-19)16-23(24)18-5-3-2-4-6-18/h2-6,13-15,17,19,23-24,34H,7-12,16H2,1H3/t17-,23?,24-/m0/s1.
What are the key properties of [(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone?
[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone has a molecular weight of 528.54 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 87795079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).