2-[[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-methylbutanoic acid

C37H40ClF6N3O5S — CID 162592254

About 2-[[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-methylbutanoic acid

2-[[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-methylbutanoic acid (PubChem CID 162592254) has the molecular formula C37H40ClF6N3O5S and a molecular weight of 788.25 g/mol. Its IUPAC name is 2-[[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-methylbutanoic acid
• PubChem CID: 162592254
• Molecular Formula: C37H40ClF6N3O5S
• Molecular Weight: 788.25 g/mol
• Exact Mass: 787.23
• IUPAC Name: 2-[[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-methylbutanoic acid
• SMILES: CCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(Cl)ccc2C1CC(C(=O)O)C(C)C
• InChI: InChI=1S/C37H40ClF6N3O5S/c1-4-5-9-29-35(52-24-18-30(53-20-24)37(42,43)44,13-7-15-47(29)32(48)31-27(36(39,40)41)8-6-14-45-31)34(51)46-16-12-22-17-23(38)10-11-25(22)28(46)19-26(21(2)3)33(49)50/h6,8,10-11,14,17-18,20-21,26,28-29H,4-5,7,9,12-13,15-16,19H2,1-3H3,(H,49,50)/t26?,28?,29-,35+/m1/s1
• InChIKey: VBROXFPYJPCJNO-ONTMYROQSA-N
• XLogP: 9.32
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.25
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-methylbutanoic acid (CID 162592254) is 2-[[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-methylbutanoic acid.

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

The canonical SMILES for 2-[[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-methylbutanoic acid is CCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(Cl)ccc2C1CC(C(=O)O)C(C)C.

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

The InChIKey is VBROXFPYJPCJNO-ONTMYROQSA-N. The full InChI is InChI=1S/C37H40ClF6N3O5S/c1-4-5-9-29-35(52-24-18-30(53-20-24)37(42,43)44,13-7-15-47(29)32(48)31-27(36(39,40)41)8-6-14-45-31)34(51)46-16-12-22-17-23(38)10-11-25(22)28(46)19-26(21(2)3)33(49)50/h6,8,10-11,14,17-18,20-21,26,28-29H,4-5,7,9,12-13,15-16,19H2,1-3H3,(H,49,50)/t26?,28?,29-,35+/m1/s1.

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

2-[[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-methylbutanoic acid has a molecular weight of 788.25 g/mol, XLogP of 9.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 162592254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).