2-[6-bromo-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]acetic acid

C32H30BrF6N3O5S — CID 71610633

About 2-[6-bromo-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]acetic acid

2-[6-bromo-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]acetic acid (PubChem CID 71610633) has the molecular formula C32H30BrF6N3O5S and a molecular weight of 762.57 g/mol. Its IUPAC name is 2-[6-bromo-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]acetic acid.

Molecular Properties

• Compound Name: 2-[6-bromo-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]acetic acid
• PubChem CID: 71610633
• Molecular Formula: C32H30BrF6N3O5S
• Molecular Weight: 762.57 g/mol
• Exact Mass: 761.10
• IUPAC Name: 2-[6-bromo-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]acetic acid
• SMILES: CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(Br)ccc2C1CC(=O)O
• InChI: InChI=1S/C32H30BrF6N3O5S/c1-2-5-24-30(47-20-15-25(48-17-20)32(37,38)39,10-4-12-42(24)28(45)27-22(31(34,35)36)6-3-11-40-27)29(46)41-13-9-18-14-19(33)7-8-21(18)23(41)16-26(43)44/h3,6-8,11,14-15,17,23-24H,2,4-5,9-10,12-13,16H2,1H3,(H,43,44)/t23?,24-,30+/m1/s1
• InChIKey: KVOSLOGCNHECNF-CYFLPILUSA-N
• XLogP: 7.77
• 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	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-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]acetic acid?

The IUPAC name of 2-[6-bromo-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]acetic acid (CID 71610633) is 2-[6-bromo-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]acetic acid.

What is the SMILES notation for 2-[6-bromo-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]acetic acid?

The canonical SMILES for 2-[6-bromo-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]acetic acid is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(Br)ccc2C1CC(=O)O.

What is the InChIKey of 2-[6-bromo-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]acetic acid?

The InChIKey is KVOSLOGCNHECNF-CYFLPILUSA-N. The full InChI is InChI=1S/C32H30BrF6N3O5S/c1-2-5-24-30(47-20-15-25(48-17-20)32(37,38)39,10-4-12-42(24)28(45)27-22(31(34,35)36)6-3-11-40-27)29(46)41-13-9-18-14-19(33)7-8-21(18)23(41)16-26(43)44/h3,6-8,11,14-15,17,23-24H,2,4-5,9-10,12-13,16H2,1H3,(H,43,44)/t23?,24-,30+/m1/s1.

What are the key properties of 2-[6-bromo-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]acetic acid?

2-[6-bromo-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]acetic acid has a molecular weight of 762.57 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-bromo-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]acetic acid is sourced from PubChem (CID 71610633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).