3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide

C35H37ClF6N8O4S — CID 122509600

About 3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide

3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide (PubChem CID 122509600) has the molecular formula C35H37ClF6N8O4S and a molecular weight of 815.24 g/mol. Its IUPAC name is 3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide
• PubChem CID: 122509600
• Molecular Formula: C35H37ClF6N8O4S
• Molecular Weight: 815.24 g/mol
• Exact Mass: 814.23
• IUPAC Name: 3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide
• SMILES: CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC2=C(CCC(Cl)=C2)C1CCC(=O)NCc1nn[nH]n1
• InChI: InChI=1S/C35H37ClF6N8O4S/c1-2-5-26-33(54-22-17-27(55-19-22)35(40,41)42,12-4-14-50(26)31(52)30-24(34(37,38)39)6-3-13-43-30)32(53)49-15-11-20-16-21(36)7-8-23(20)25(49)9-10-29(51)44-18-28-45-47-48-46-28/h3,6,13,16-17,19,25-26H,2,4-5,7-12,14-15,18H2,1H3,(H,44,51)(H,45,46,47,48)/t25?,26-,33+/m1/s1
• InChIKey: HWHBYOZSEPJLKV-JQICEMEJSA-N
• XLogP: 6.83
• TPSA: 146.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.24
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide?

The IUPAC name of 3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide (CID 122509600) is 3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide.

What is the SMILES notation for 3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide?

The canonical SMILES for 3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC2=C(CCC(Cl)=C2)C1CCC(=O)NCc1nn[nH]n1.

What is the InChIKey of 3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide?

The InChIKey is HWHBYOZSEPJLKV-JQICEMEJSA-N. The full InChI is InChI=1S/C35H37ClF6N8O4S/c1-2-5-26-33(54-22-17-27(55-19-22)35(40,41)42,12-4-14-50(26)31(52)30-24(34(37,38)39)6-3-13-43-30)32(53)49-15-11-20-16-21(36)7-8-23(20)25(49)9-10-29(51)44-18-28-45-47-48-46-28/h3,6,13,16-17,19,25-26H,2,4-5,7-12,14-15,18H2,1H3,(H,44,51)(H,45,46,47,48)/t25?,26-,33+/m1/s1.

What are the key properties of 3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide?

3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide has a molecular weight of 815.24 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4,7,8-tetrahydro-1H-isoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)propanamide is sourced from PubChem (CID 122509600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).