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

C22H22F6N2O — CID 57400460

IUPAC(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H]1CCNC[C@H]1c1ccccc1
InChIInChI=1S/C22H22F6N2O/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/t18-,19+/m1/s1
InChIKeyGKSQDEZTFBLUHC-MOPGFXCFSA-N
MW444.42 g/mol
LogP5.08
Rot. Bonds4

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

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide (PubChem CID 57400460) has the molecular formula C22H22F6N2O and a molecular weight of 444.42 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
PubChem CID57400460
Molecular FormulaC22H22F6N2O
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H]1CCNC[C@H]1c1ccccc1
InChIInChI=1S/C22H22F6N2O/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/t18-,19+/m1/s1
InChIKeyGKSQDEZTFBLUHC-MOPGFXCFSA-N
XLogP5.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide (CID 57400460) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H]1CCNC[C@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The InChIKey is GKSQDEZTFBLUHC-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H22F6N2O/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/t18-,19+/m1/s1.
What are the key properties of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide has a molecular weight of 444.42 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 57400460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).