4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one

C35H36ClF6N3O6S2 — CID 149410357

About 4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one

4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one (PubChem CID 149410357) has the molecular formula C35H36ClF6N3O6S2 and a molecular weight of 808.26 g/mol. Its IUPAC name is 4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one.

Molecular Properties

• Compound Name: 4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one
• PubChem CID: 149410357
• Molecular Formula: C35H36ClF6N3O6S2
• Molecular Weight: 808.26 g/mol
• Exact Mass: 807.16
• IUPAC Name: 4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one
• SMILES: CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1Cc2ccc(Cl)cc2C[C@@H]1CCC(=O)CS(C)(=O)=O
• InChI: InChI=1S/C35H36ClF6N3O6S2/c1-3-6-28-33(51-26-17-29(52-19-26)35(40,41)42,12-5-14-44(28)31(47)30-27(34(37,38)39)7-4-13-43-30)32(48)45-18-21-8-9-23(36)15-22(21)16-24(45)10-11-25(46)20-53(2,49)50/h4,7-9,13,15,17,19,24,28H,3,5-6,10-12,14,16,18,20H2,1-2H3/t24-,28+,33-/m0/s1
• InChIKey: YRDAHZNJLGTVFK-MQCRFUQHSA-N
• XLogP: 7.40
• TPSA: 113.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.26
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one?

The IUPAC name of 4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one (CID 149410357) is 4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one.

What is the SMILES notation for 4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one?

The canonical SMILES for 4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1Cc2ccc(Cl)cc2C[C@@H]1CCC(=O)CS(C)(=O)=O.

What is the InChIKey of 4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one?

The InChIKey is YRDAHZNJLGTVFK-MQCRFUQHSA-N. The full InChI is InChI=1S/C35H36ClF6N3O6S2/c1-3-6-28-33(51-26-17-29(52-19-26)35(40,41)42,12-5-14-44(28)31(47)30-27(34(37,38)39)7-4-13-43-30)32(48)45-18-21-8-9-23(36)15-22(21)16-24(45)10-11-25(46)20-53(2,49)50/h4,7-9,13,15,17,19,24,28H,3,5-6,10-12,14,16,18,20H2,1-2H3/t24-,28+,33-/m0/s1.

What are the key properties of 4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one?

4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one has a molecular weight of 808.26 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-6-chloro-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-3-yl]-1-methylsulfonylbutan-2-one is sourced from PubChem (CID 149410357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).