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

C26H29F7N2O4S — CID 11478912

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

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2S)-2-hydroxypropyl]sulfonyl-N-methylpiperidine-1-carboxamide (PubChem CID 11478912) has the molecular formula C26H29F7N2O4S and a molecular weight of 598.58 g/mol. Its IUPAC name is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2S)-2-hydroxypropyl]sulfonyl-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2S)-2-hydroxypropyl]sulfonyl-N-methylpiperidine-1-carboxamide
• PubChem CID: 11478912
• Molecular Formula: C26H29F7N2O4S
• Molecular Weight: 598.58 g/mol
• Exact Mass: 598.17
• IUPAC Name: (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2S)-2-hydroxypropyl]sulfonyl-N-methylpiperidine-1-carboxamide
• SMILES: Cc1cc(F)ccc1[C@H]1C[C@@H](S(=O)(=O)C[C@H](C)O)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H29F7N2O4S/c1-15-8-20(27)4-5-22(15)23-12-21(40(38,39)14-16(2)36)6-7-35(23)24(37)34(3)13-17-9-18(25(28,29)30)11-19(10-17)26(31,32)33/h4-5,8-11,16,21,23,36H,6-7,12-14H2,1-3H3/t16-,21-,23+/m0/s1
• InChIKey: KYWGNCUJUUPBNS-JFJYTDJESA-N
• XLogP: 5.72
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2S)-2-hydroxypropyl]sulfonyl-N-methylpiperidine-1-carboxamide?

The IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2S)-2-hydroxypropyl]sulfonyl-N-methylpiperidine-1-carboxamide (CID 11478912) is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2S)-2-hydroxypropyl]sulfonyl-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2S)-2-hydroxypropyl]sulfonyl-N-methylpiperidine-1-carboxamide?

The canonical SMILES for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2S)-2-hydroxypropyl]sulfonyl-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](S(=O)(=O)C[C@H](C)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)-4-[(2S)-2-hydroxypropyl]sulfonyl-N-methylpiperidine-1-carboxamide?

The InChIKey is KYWGNCUJUUPBNS-JFJYTDJESA-N. The full InChI is InChI=1S/C26H29F7N2O4S/c1-15-8-20(27)4-5-22(15)23-12-21(40(38,39)14-16(2)36)6-7-35(23)24(37)34(3)13-17-9-18(25(28,29)30)11-19(10-17)26(31,32)33/h4-5,8-11,16,21,23,36H,6-7,12-14H2,1-3H3/t16-,21-,23+/m0/s1.

What are the key properties of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2S)-2-hydroxypropyl]sulfonyl-N-methylpiperidine-1-carboxamide?

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2S)-2-hydroxypropyl]sulfonyl-N-methylpiperidine-1-carboxamide has a molecular weight of 598.58 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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)-4-[(2S)-2-hydroxypropyl]sulfonyl-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 11478912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).