[(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone

C31H31F6N3O4S — CID 71610778

About [(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone

[(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 71610778) has the molecular formula C31H31F6N3O4S and a molecular weight of 655.66 g/mol. Its IUPAC name is [(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 71610778
• Molecular Formula: C31H31F6N3O4S
• Molecular Weight: 655.66 g/mol
• Exact Mass: 655.19
• IUPAC Name: [(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(OC)ccc2C1
• InChI: InChI=1S/C31H31F6N3O4S/c1-3-6-24-29(44-22-16-25(45-18-22)31(35,36)37,28(42)39-14-10-19-15-21(43-2)9-8-20(19)17-39)11-5-13-40(24)27(41)26-23(30(32,33)34)7-4-12-38-26/h4,7-9,12,15-16,18,24H,3,5-6,10-11,13-14,17H2,1-2H3/t24-,29+/m1/s1
• InChIKey: ODPVUFAEGBCSLL-GIGWZHCTSA-N
• XLogP: 7.00
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.66
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of [(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone (CID 71610778) is [(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for [(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(OC)ccc2C1.

What is the InChIKey of [(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is ODPVUFAEGBCSLL-GIGWZHCTSA-N. The full InChI is InChI=1S/C31H31F6N3O4S/c1-3-6-24-29(44-22-16-25(45-18-22)31(35,36)37,28(42)39-14-10-19-15-21(43-2)9-8-20(19)17-39)11-5-13-40(24)27(41)26-23(30(32,33)34)7-4-12-38-26/h4,7-9,12,15-16,18,24H,3,5-6,10-11,13-14,17H2,1-2H3/t24-,29+/m1/s1.

What are the key properties of [(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?

[(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 655.66 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 71610778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).