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

C27H30F7N3O3 — CID 16747117

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

(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(2S)-2-hydroxypropanoyl]amino]-N-methylpiperidine-4-carboxamide (PubChem CID 16747117) has the molecular formula C27H30F7N3O3 and a molecular weight of 577.54 g/mol. Its IUPAC name is (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(2S)-2-hydroxypropanoyl]amino]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(2S)-2-hydroxypropanoyl]amino]-N-methylpiperidine-4-carboxamide
• PubChem CID: 16747117
• Molecular Formula: C27H30F7N3O3
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.22
• IUPAC Name: (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(2S)-2-hydroxypropanoyl]amino]-N-methylpiperidine-4-carboxamide
• SMILES: Cc1cc(F)ccc1[C@H]1CN(NC(=O)[C@H](C)O)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H30F7N3O3/c1-14-9-20(28)5-6-21(14)23-13-37(35-24(39)16(3)38)8-7-22(23)25(40)36(4)15(2)17-10-18(26(29,30)31)12-19(11-17)27(32,33)34/h5-6,9-12,15-16,22-23,38H,7-8,13H2,1-4H3,(H,35,39)/t15-,16-,22-,23+/m0/s1
• InChIKey: DEMPLLHKDHIEMW-PCNTZYQVSA-N
• XLogP: 5.21
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(2S)-2-hydroxypropanoyl]amino]-N-methylpiperidine-4-carboxamide?

The IUPAC name of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(2S)-2-hydroxypropanoyl]amino]-N-methylpiperidine-4-carboxamide (CID 16747117) is (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(2S)-2-hydroxypropanoyl]amino]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(2S)-2-hydroxypropanoyl]amino]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(2S)-2-hydroxypropanoyl]amino]-N-methylpiperidine-4-carboxamide is Cc1cc(F)ccc1[C@H]1CN(NC(=O)[C@H](C)O)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(2S)-2-hydroxypropanoyl]amino]-N-methylpiperidine-4-carboxamide?

The InChIKey is DEMPLLHKDHIEMW-PCNTZYQVSA-N. The full InChI is InChI=1S/C27H30F7N3O3/c1-14-9-20(28)5-6-21(14)23-13-37(35-24(39)16(3)38)8-7-22(23)25(40)36(4)15(2)17-10-18(26(29,30)31)12-19(11-17)27(32,33)34/h5-6,9-12,15-16,22-23,38H,7-8,13H2,1-4H3,(H,35,39)/t15-,16-,22-,23+/m0/s1.

What are the key properties of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(2S)-2-hydroxypropanoyl]amino]-N-methylpiperidine-4-carboxamide?

(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(2S)-2-hydroxypropanoyl]amino]-N-methylpiperidine-4-carboxamide has a molecular weight of 577.54 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(2S)-2-hydroxypropanoyl]amino]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 16747117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).