(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide

C24H25F7N2O2 — CID 24771531

IUPAC(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](O)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F7N2O2/c1-13-8-18(25)4-5-20(13)21-12-19(34)6-7-33(21)22(35)32(3)14(2)15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,14,19,21,34H,6-7,12H2,1-3H3/t14-,19-,21+/m0/s1
InChIKeyIYXXABUFYYPGED-ONTRVFCTSA-N
MW506.46 g/mol
LogP6.48
Rot. Bonds3

About (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide

(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide (PubChem CID 24771531) has the molecular formula C24H25F7N2O2 and a molecular weight of 506.46 g/mol. Its IUPAC name is (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide
PubChem CID24771531
Molecular FormulaC24H25F7N2O2
Molecular Weight506.46 g/mol
Exact Mass506.18
IUPAC Name(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](O)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F7N2O2/c1-13-8-18(25)4-5-20(13)21-12-19(34)6-7-33(21)22(35)32(3)14(2)15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,14,19,21,34H,6-7,12H2,1-3H3/t14-,19-,21+/m0/s1
InChIKeyIYXXABUFYYPGED-ONTRVFCTSA-N
XLogP6.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide?
The IUPAC name of (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide (CID 24771531) is (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](O)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide?
The InChIKey is IYXXABUFYYPGED-ONTRVFCTSA-N. The full InChI is InChI=1S/C24H25F7N2O2/c1-13-8-18(25)4-5-20(13)21-12-19(34)6-7-33(21)22(35)32(3)14(2)15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,14,19,21,34H,6-7,12H2,1-3H3/t14-,19-,21+/m0/s1.
What are the key properties of (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide?
(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide has a molecular weight of 506.46 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 24771531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).