(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide

C23H24F6N2O2 — CID 10217362

IUPAC(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@H](C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6N2O2/c1-14(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-13-21(17-5-3-2-4-6-17)8-7-15(12-31-21)20(30)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,15-,21-/m1/s1
InChIKeyFWQQPWRIPPMKHB-VTJXTGGHSA-N
MW474.45 g/mol
LogP5.18
Rot. Bonds6

About (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide

(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide (PubChem CID 10217362) has the molecular formula C23H24F6N2O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide
PubChem CID10217362
Molecular FormulaC23H24F6N2O2
Molecular Weight474.45 g/mol
Exact Mass474.17
IUPAC Name(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@H](C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6N2O2/c1-14(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-13-21(17-5-3-2-4-6-17)8-7-15(12-31-21)20(30)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,15-,21-/m1/s1
InChIKeyFWQQPWRIPPMKHB-VTJXTGGHSA-N
XLogP5.18
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide?
The IUPAC name of (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide (CID 10217362) is (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@H](C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide?
The InChIKey is FWQQPWRIPPMKHB-VTJXTGGHSA-N. The full InChI is InChI=1S/C23H24F6N2O2/c1-14(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-13-21(17-5-3-2-4-6-17)8-7-15(12-31-21)20(30)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,15-,21-/m1/s1.
What are the key properties of (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide?
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide has a molecular weight of 474.45 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 10217362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).