4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid

C37H41F7N4O6S — CID 146917391

About 4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid

4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid (PubChem CID 146917391) has the molecular formula C37H41F7N4O6S and a molecular weight of 802.81 g/mol. Its IUPAC name is 4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid
• PubChem CID: 146917391
• Molecular Formula: C37H41F7N4O6S
• Molecular Weight: 802.81 g/mol
• Exact Mass: 802.26
• IUPAC Name: 4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid
• SMILES: CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(NC)(c2cccc(F)c2OCCCC(=O)O)CC1
• InChI: InChI=1S/C37H41F7N4O6S/c1-3-8-27-35(54-23-21-28(55-22-23)37(42,43)44,13-7-17-48(27)32(51)30-24(36(39,40)41)10-5-16-46-30)33(52)47-18-14-34(45-2,15-19-47)25-9-4-11-26(38)31(25)53-20-6-12-29(49)50/h4-5,9-11,16,21-22,27,45H,3,6-8,12-15,17-20H2,1-2H3,(H,49,50)/t27-,35+/m1/s1
• InChIKey: ACMRFZRVQJHQKB-URNDWHGUSA-N
• XLogP: 7.52
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.81
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid (CID 146917391) is 4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid?

The canonical SMILES for 4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(NC)(c2cccc(F)c2OCCCC(=O)O)CC1.

What is the InChIKey of 4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid?

The InChIKey is ACMRFZRVQJHQKB-URNDWHGUSA-N. The full InChI is InChI=1S/C37H41F7N4O6S/c1-3-8-27-35(54-23-21-28(55-22-23)37(42,43)44,13-7-17-48(27)32(51)30-24(36(39,40)41)10-5-16-46-30)33(52)47-18-14-34(45-2,15-19-47)25-9-4-11-26(38)31(25)53-20-6-12-29(49)50/h4-5,9-11,16,21-22,27,45H,3,6-8,12-15,17-20H2,1-2H3,(H,49,50)/t27-,35+/m1/s1.

What are the key properties of 4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid?

4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid has a molecular weight of 802.81 g/mol, XLogP of 7.52, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid is sourced from PubChem (CID 146917391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).