(2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride

C28H33ClF7N3O2 — CID 44532930

IUPAC(2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@H]1C[C@H](N2CCOCC2)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C28H32F7N3O2.ClH/c1-17-12-22(29)4-5-24(17)25-16-23(37-8-10-40-11-9-37)6-7-38(25)26(39)36(3)18(2)19-13-20(27(30,31)32)15-21(14-19)28(33,34)35;/h4-5,12-15,18,23,25H,6-11,16H2,1-3H3;1H/t18-,23+,25+;/m0./s1
InChIKeyFHTVQVQCNOBLJQ-SQHMNESFSA-N
MW612.03 g/mol
LogP7.24
Rot. Bonds4

About (2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride

(2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride (PubChem CID 44532930) has the molecular formula C28H33ClF7N3O2 and a molecular weight of 612.03 g/mol. Its IUPAC name is (2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride
PubChem CID44532930
Molecular FormulaC28H33ClF7N3O2
Molecular Weight612.03 g/mol
Exact Mass611.21
IUPAC Name(2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@H]1C[C@H](N2CCOCC2)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C28H32F7N3O2.ClH/c1-17-12-22(29)4-5-24(17)25-16-23(37-8-10-40-11-9-37)6-7-38(25)26(39)36(3)18(2)19-13-20(27(30,31)32)15-21(14-19)28(33,34)35;/h4-5,12-15,18,23,25H,6-11,16H2,1-3H3;1H/t18-,23+,25+;/m0./s1
InChIKeyFHTVQVQCNOBLJQ-SQHMNESFSA-N
XLogP7.24
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.03
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride?
The IUPAC name of (2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride (CID 44532930) is (2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride.
What is the SMILES notation for (2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride?
The canonical SMILES for (2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride is Cc1cc(F)ccc1[C@H]1C[C@H](N2CCOCC2)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride?
The InChIKey is FHTVQVQCNOBLJQ-SQHMNESFSA-N. The full InChI is InChI=1S/C28H32F7N3O2.ClH/c1-17-12-22(29)4-5-24(17)25-16-23(37-8-10-40-11-9-37)6-7-38(25)26(39)36(3)18(2)19-13-20(27(30,31)32)15-21(14-19)28(33,34)35;/h4-5,12-15,18,23,25H,6-11,16H2,1-3H3;1H/t18-,23+,25+;/m0./s1.
What are the key properties of (2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride?
(2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride has a molecular weight of 612.03 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-morpholin-4-ylpiperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 44532930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).