[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone

C33H37F9N6O2 — CID 87924643

About [(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone

[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone (PubChem CID 87924643) has the molecular formula C33H37F9N6O2 and a molecular weight of 720.68 g/mol. Its IUPAC name is [(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone.

Molecular Properties

• Compound Name: [(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone
• PubChem CID: 87924643
• Molecular Formula: C33H37F9N6O2
• Molecular Weight: 720.68 g/mol
• Exact Mass: 720.28
• IUPAC Name: [(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone
• SMILES: CCCC1CCC(C(=O)N2c3ccc(OC(F)(F)F)cc3C(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)C[C@H]2CC)CC1
• InChI: InChI=1S/C33H37F9N6O2/c1-4-6-19-7-9-21(10-8-19)29(49)48-24(5-2)16-28(26-17-25(11-12-27(26)48)50-33(40,41)42)47(30-43-45-46(3)44-30)18-20-13-22(31(34,35)36)15-23(14-20)32(37,38)39/h11-15,17,19,21,24,28H,4-10,16,18H2,1-3H3/t19?,21?,24-,28?/m1/s1
• InChIKey: OWXVSEMZRIVJIE-RDQNTNDASA-N
• XLogP: 9.02
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.68
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone?

The IUPAC name of [(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone (CID 87924643) is [(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone.

What is the SMILES notation for [(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone?

The canonical SMILES for [(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone is CCCC1CCC(C(=O)N2c3ccc(OC(F)(F)F)cc3C(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)C[C@H]2CC)CC1.

What is the InChIKey of [(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone?

The InChIKey is OWXVSEMZRIVJIE-RDQNTNDASA-N. The full InChI is InChI=1S/C33H37F9N6O2/c1-4-6-19-7-9-21(10-8-19)29(49)48-24(5-2)16-28(26-17-25(11-12-27(26)48)50-33(40,41)42)47(30-43-45-46(3)44-30)18-20-13-22(31(34,35)36)15-23(14-20)32(37,38)39/h11-15,17,19,21,24,28H,4-10,16,18H2,1-3H3/t19?,21?,24-,28?/m1/s1.

What are the key properties of [(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone?

[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone has a molecular weight of 720.68 g/mol, XLogP of 9.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone is sourced from PubChem (CID 87924643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).