(3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide

C28H32F7N3O2 — CID 11713943

About (3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide

(3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide (PubChem CID 11713943) has the molecular formula C28H32F7N3O2 and a molecular weight of 575.57 g/mol. Its IUPAC name is (3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
• PubChem CID: 11713943
• Molecular Formula: C28H32F7N3O2
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.24
• IUPAC Name: (3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
• SMILES: Cc1cc(F)ccc1[C@H]1CN(C(=O)NC(C)C)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H32F7N3O2/c1-15(2)36-26(40)38-9-8-23(24(14-38)22-7-6-21(29)10-16(22)3)25(39)37(5)17(4)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h6-7,10-13,15,17,23-24H,8-9,14H2,1-5H3,(H,36,40)/t17-,23-,24+/m0/s1
• InChIKey: YXRBNCOWHQQYKN-YRUKQIKQSA-N
• XLogP: 6.91
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide?

The IUPAC name of (3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide (CID 11713943) is (3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide.

What is the SMILES notation for (3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide?

The canonical SMILES for (3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide is Cc1cc(F)ccc1[C@H]1CN(C(=O)NC(C)C)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)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide?

The InChIKey is YXRBNCOWHQQYKN-YRUKQIKQSA-N. The full InChI is InChI=1S/C28H32F7N3O2/c1-15(2)36-26(40)38-9-8-23(24(14-38)22-7-6-21(29)10-16(22)3)25(39)37(5)17(4)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h6-7,10-13,15,17,23-24H,8-9,14H2,1-5H3,(H,36,40)/t17-,23-,24+/m0/s1.

What are the key properties of (3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide?

(3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide has a molecular weight of 575.57 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide is sourced from PubChem (CID 11713943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).