(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide

C24H26F7N3O — CID 53320128

IUPAC(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide
SMILESCN[C@H]1CCN(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C24H26F7N3O/c1-14-8-18(25)4-5-20(14)21-12-19(32-2)6-7-34(21)22(35)33(3)13-15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,19,21,32H,6-7,12-13H2,1-3H3/t19-,21+/m0/s1
InChIKeyQXLDKHMFTCJJTH-PZJWPPBQSA-N
MW505.48 g/mol
LogP6.15
Rot. Bonds4

About (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide (PubChem CID 53320128) has the molecular formula C24H26F7N3O and a molecular weight of 505.48 g/mol. Its IUPAC name is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide
PubChem CID53320128
Molecular FormulaC24H26F7N3O
Molecular Weight505.48 g/mol
Exact Mass505.20
IUPAC Name(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide
SMILESCN[C@H]1CCN(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C24H26F7N3O/c1-14-8-18(25)4-5-20(14)21-12-19(32-2)6-7-34(21)22(35)33(3)13-15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,19,21,32H,6-7,12-13H2,1-3H3/t19-,21+/m0/s1
InChIKeyQXLDKHMFTCJJTH-PZJWPPBQSA-N
XLogP6.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide?
The IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide (CID 53320128) is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide.
What is the SMILES notation for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide is CN[C@H]1CCN(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1.
What is the InChIKey of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide?
The InChIKey is QXLDKHMFTCJJTH-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H26F7N3O/c1-14-8-18(25)4-5-20(14)21-12-19(32-2)6-7-34(21)22(35)33(3)13-15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,19,21,32H,6-7,12-13H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide?
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide has a molecular weight of 505.48 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide is sourced from PubChem (CID 53320128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).