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

C25H28F6N2O2 — CID 52946917

IUPAC(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-ethyl-6-phenylpiperidine-3-carboxamide
SMILESCCNC(=O)[C@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C25H28F6N2O2/c1-3-32-22(34)17-9-10-23(33-14-17,19-7-5-4-6-8-19)15-35-16(2)18-11-20(24(26,27)28)13-21(12-18)25(29,30)31/h4-8,11-13,16-17,33H,3,9-10,14-15H2,1-2H3,(H,32,34)/t16-,17+,23-/m1/s1
InChIKeyXEGOLLHFEQVDHJ-SAHWJRBASA-N
MW502.50 g/mol
LogP5.83
Rot. Bonds7

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

(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-ethyl-6-phenylpiperidine-3-carboxamide (PubChem CID 52946917) has the molecular formula C25H28F6N2O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-ethyl-6-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-ethyl-6-phenylpiperidine-3-carboxamide
PubChem CID52946917
Molecular FormulaC25H28F6N2O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Name(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-ethyl-6-phenylpiperidine-3-carboxamide
SMILESCCNC(=O)[C@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C25H28F6N2O2/c1-3-32-22(34)17-9-10-23(33-14-17,19-7-5-4-6-8-19)15-35-16(2)18-11-20(24(26,27)28)13-21(12-18)25(29,30)31/h4-8,11-13,16-17,33H,3,9-10,14-15H2,1-2H3,(H,32,34)/t16-,17+,23-/m1/s1
InChIKeyXEGOLLHFEQVDHJ-SAHWJRBASA-N
XLogP5.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-ethyl-6-phenylpiperidine-3-carboxamide?
The IUPAC name of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-ethyl-6-phenylpiperidine-3-carboxamide (CID 52946917) is (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-ethyl-6-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-ethyl-6-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-ethyl-6-phenylpiperidine-3-carboxamide is CCNC(=O)[C@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.
What is the InChIKey of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-ethyl-6-phenylpiperidine-3-carboxamide?
The InChIKey is XEGOLLHFEQVDHJ-SAHWJRBASA-N. The full InChI is InChI=1S/C25H28F6N2O2/c1-3-32-22(34)17-9-10-23(33-14-17,19-7-5-4-6-8-19)15-35-16(2)18-11-20(24(26,27)28)13-21(12-18)25(29,30)31/h4-8,11-13,16-17,33H,3,9-10,14-15H2,1-2H3,(H,32,34)/t16-,17+,23-/m1/s1.
What are the key properties of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-ethyl-6-phenylpiperidine-3-carboxamide?
(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-ethyl-6-phenylpiperidine-3-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-ethyl-6-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 52946917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).