(3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride

C22H23ClF6N2O — CID 57397018

IUPAC(3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CCNC[C@H]1c1ccccc1.Cl
InChIInChI=1S/C22H22F6N2O.ClH/c1-30(13-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28)20(31)18-7-8-29-12-19(18)15-5-3-2-4-6-15;/h2-6,9-11,18-19,29H,7-8,12-13H2,1H3;1H/t18-,19-;/m0./s1
InChIKeyAVESYTGPPLSEGU-HLRBRJAUSA-N
MW480.88 g/mol
LogP5.50
Rot. Bonds4

About (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride

(3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride (PubChem CID 57397018) has the molecular formula C22H23ClF6N2O and a molecular weight of 480.88 g/mol. Its IUPAC name is (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride
PubChem CID57397018
Molecular FormulaC22H23ClF6N2O
Molecular Weight480.88 g/mol
Exact Mass480.14
IUPAC Name(3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CCNC[C@H]1c1ccccc1.Cl
InChIInChI=1S/C22H22F6N2O.ClH/c1-30(13-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28)20(31)18-7-8-29-12-19(18)15-5-3-2-4-6-15;/h2-6,9-11,18-19,29H,7-8,12-13H2,1H3;1H/t18-,19-;/m0./s1
InChIKeyAVESYTGPPLSEGU-HLRBRJAUSA-N
XLogP5.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride (CID 57397018) is (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CCNC[C@H]1c1ccccc1.Cl.
What is the InChIKey of (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is AVESYTGPPLSEGU-HLRBRJAUSA-N. The full InChI is InChI=1S/C22H22F6N2O.ClH/c1-30(13-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28)20(31)18-7-8-29-12-19(18)15-5-3-2-4-6-15;/h2-6,9-11,18-19,29H,7-8,12-13H2,1H3;1H/t18-,19-;/m0./s1.
What are the key properties of (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride?
(3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 480.88 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 57397018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).