(6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one

C22H22F6N2O2 — CID 58718554

IUPAC(6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC(N)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N2O2/c1-13(14-9-16(21(23,24)25)11-17(10-14)22(26,27)28)32-12-20(15-5-3-2-4-6-15)8-7-18(29)19(31)30-20/h2-6,9-11,13,18H,7-8,12,29H2,1H3,(H,30,31)/t13-,18?,20-/m1/s1
InChIKeyYUCYVPKIPCRRCC-GYMYDKHPSA-N
MW460.42 g/mol
LogP4.93
Rot. Bonds5

About (6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one

(6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one (PubChem CID 58718554) has the molecular formula C22H22F6N2O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is (6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one.

Molecular Properties

Compound Name(6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one
PubChem CID58718554
Molecular FormulaC22H22F6N2O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name(6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC(N)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N2O2/c1-13(14-9-16(21(23,24)25)11-17(10-14)22(26,27)28)32-12-20(15-5-3-2-4-6-15)8-7-18(29)19(31)30-20/h2-6,9-11,13,18H,7-8,12,29H2,1H3,(H,30,31)/t13-,18?,20-/m1/s1
InChIKeyYUCYVPKIPCRRCC-GYMYDKHPSA-N
XLogP4.93
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-6-phenylpiperidin-3-yl]acetamide
CID 58718525
(3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene
CID 160669158
4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-phenylimidazolidin-2-one
CID 22960699
(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine
CID 59693676
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate
CID 58701910
2-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-methylacetamide
CID 58238928
(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione
CID 129287588
(4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione
CID 10138646
(5S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
CID 154539379
(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
CID 88969475
3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 158681947
[(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid
CID 10191287

Frequently Asked Questions

What is the IUPAC name of (6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one?
The IUPAC name of (6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one (CID 58718554) is (6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one.
What is the SMILES notation for (6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one?
The canonical SMILES for (6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one is C[C@@H](OC[C@@]1(c2ccccc2)CCC(N)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one?
The InChIKey is YUCYVPKIPCRRCC-GYMYDKHPSA-N. The full InChI is InChI=1S/C22H22F6N2O2/c1-13(14-9-16(21(23,24)25)11-17(10-14)22(26,27)28)32-12-20(15-5-3-2-4-6-15)8-7-18(29)19(31)30-20/h2-6,9-11,13,18H,7-8,12,29H2,1H3,(H,30,31)/t13-,18?,20-/m1/s1.
What are the key properties of (6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one?
(6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one has a molecular weight of 460.42 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one is sourced from PubChem (CID 58718554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).