3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid

C33H32F7N3O5S — CID 71611446

About 3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid

3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid (PubChem CID 71611446) has the molecular formula C33H32F7N3O5S and a molecular weight of 715.69 g/mol. Its IUPAC name is 3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid
• PubChem CID: 71611446
• Molecular Formula: C33H32F7N3O5S
• Molecular Weight: 715.69 g/mol
• Exact Mass: 715.20
• IUPAC Name: 3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid
• SMILES: CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(F)ccc2[C@@H]1CCC(=O)O
• InChI: InChI=1S/C33H32F7N3O5S/c1-2-5-25-31(48-21-17-26(49-18-21)33(38,39)40,12-4-14-43(25)29(46)28-23(32(35,36)37)6-3-13-41-28)30(47)42-15-11-19-16-20(34)7-8-22(19)24(42)9-10-27(44)45/h3,6-8,13,16-18,24-25H,2,4-5,9-12,14-15H2,1H3,(H,44,45)/t24-,25+,31-/m0/s1
• InChIKey: IQEJFRDTLRNFEK-NTWBYJAHSA-N
• XLogP: 7.53
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.69
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid?

The IUPAC name of 3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid (CID 71611446) is 3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid.

What is the SMILES notation for 3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid?

The canonical SMILES for 3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(F)ccc2[C@@H]1CCC(=O)O.

What is the InChIKey of 3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid?

The InChIKey is IQEJFRDTLRNFEK-NTWBYJAHSA-N. The full InChI is InChI=1S/C33H32F7N3O5S/c1-2-5-25-31(48-21-17-26(49-18-21)33(38,39)40,12-4-14-43(25)29(46)28-23(32(35,36)37)6-3-13-41-28)30(47)42-15-11-19-16-20(34)7-8-22(19)24(42)9-10-27(44)45/h3,6-8,13,16-18,24-25H,2,4-5,9-12,14-15H2,1H3,(H,44,45)/t24-,25+,31-/m0/s1.

What are the key properties of 3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid?

3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid has a molecular weight of 715.69 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid is sourced from PubChem (CID 71611446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).