(3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C32H30BrF6N3O5S — CID 162543358

About (3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 162543358) has the molecular formula C32H30BrF6N3O5S and a molecular weight of 762.57 g/mol. Its IUPAC name is (3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 162543358
• Molecular Formula: C32H30BrF6N3O5S
• Molecular Weight: 762.57 g/mol
• Exact Mass: 761.10
• IUPAC Name: (3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: CCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1Cc2ccc(Br)cc2C[C@@H]1C(=O)O
• InChI: InChI=1S/C32H30BrF6N3O5S/c1-2-3-7-24-30(47-21-15-25(48-17-21)32(37,38)39,10-5-12-41(24)27(43)26-22(31(34,35)36)6-4-11-40-26)29(46)42-16-18-8-9-20(33)13-19(18)14-23(42)28(44)45/h4,6,8-9,11,13,15,17,23-24H,2-3,5,7,10,12,14,16H2,1H3,(H,44,45)/t23-,24-,30?/m1/s1
• InChIKey: ZZNIVLQDAIDEKB-JGTWLXFQSA-N
• XLogP: 7.59
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.57
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 162543358) is (3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1Cc2ccc(Br)cc2C[C@@H]1C(=O)O.

What is the InChIKey of (3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is ZZNIVLQDAIDEKB-JGTWLXFQSA-N. The full InChI is InChI=1S/C32H30BrF6N3O5S/c1-2-3-7-24-30(47-21-15-25(48-17-21)32(37,38)39,10-5-12-41(24)27(43)26-22(31(34,35)36)6-4-11-40-26)29(46)42-16-18-8-9-20(33)13-19(18)14-23(42)28(44)45/h4,6,8-9,11,13,15,17,23-24H,2-3,5,7,10,12,14,16H2,1H3,(H,44,45)/t23-,24-,30?/m1/s1.

What are the key properties of (3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 762.57 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 162543358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).