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

C24H25F7N2O3S — CID 10030553

IUPAC(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-methylsulfonylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](S(C)(=O)=O)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F7N2O3S/c1-14-8-18(25)4-5-20(14)21-12-19(37(3,35)36)6-7-33(21)22(34)32(2)13-15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,19,21H,6-7,12-13H2,1-3H3/t19-,21+/m0/s1
InChIKeyRITZLRNFLTZUHI-PZJWPPBQSA-N
MW554.53 g/mol
LogP5.97
Rot. Bonds4

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

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-methylsulfonylpiperidine-1-carboxamide (PubChem CID 10030553) has the molecular formula C24H25F7N2O3S and a molecular weight of 554.53 g/mol. Its IUPAC name is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-methylsulfonylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-methylsulfonylpiperidine-1-carboxamide
PubChem CID10030553
Molecular FormulaC24H25F7N2O3S
Molecular Weight554.53 g/mol
Exact Mass554.15
IUPAC Name(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-methylsulfonylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](S(C)(=O)=O)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F7N2O3S/c1-14-8-18(25)4-5-20(14)21-12-19(37(3,35)36)6-7-33(21)22(34)32(2)13-15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,19,21H,6-7,12-13H2,1-3H3/t19-,21+/m0/s1
InChIKeyRITZLRNFLTZUHI-PZJWPPBQSA-N
XLogP5.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Vestipitant Mesylate
CID 24969622
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 9872808
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10152974
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 51002992
(2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51003055
(2R,4S)-4-(azetidin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002938
(2R,4S)-4-(azetidin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51003056
(2R,4R)-4-(azetidin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51003117
((3R,4S)-3-((3,5-bis(trifluoromethyl)benzyl)(methyl)amino)-4-phenylpyrrolidin-1-yl)(4-(methylsulfonyl)piperazin-1-yl)methanone
CID 52949416
4-(3-fluoro-4-((1-phenyl-N-(2,2,2-trifluoroethyl)methylsulfonamido)methyl)phenyl)piperidine-1-carboxamide
CID 86690654
3-[(4-Fluorophenyl)methyl]-2,2-dioxo-1,6,7,11b-tetrahydro-[1,2,4]thiadiazino[5,4-a]isoquinolin-4-one
CID 60158381
9-methyl-2,2-dioxo-3-(2-phenylethyl)-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156911

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-methylsulfonylpiperidine-1-carboxamide?
The IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-methylsulfonylpiperidine-1-carboxamide (CID 10030553) is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-methylsulfonylpiperidine-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-methylsulfonylpiperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-methylsulfonylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](S(C)(=O)=O)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-methylsulfonylpiperidine-1-carboxamide?
The InChIKey is RITZLRNFLTZUHI-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H25F7N2O3S/c1-14-8-18(25)4-5-20(14)21-12-19(37(3,35)36)6-7-33(21)22(34)32(2)13-15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,19,21H,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-methylsulfonylpiperidine-1-carboxamide?
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-methylsulfonylpiperidine-1-carboxamide has a molecular weight of 554.53 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-methylsulfonylpiperidine-1-carboxamide is sourced from PubChem (CID 10030553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).