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

C31H35F9N6O2 — CID 87924658

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

(2R)-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylhexan-1-one (PubChem CID 87924658) has the molecular formula C31H35F9N6O2 and a molecular weight of 694.64 g/mol. Its IUPAC name is (2R)-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylhexan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylhexan-1-one
• PubChem CID: 87924658
• Molecular Formula: C31H35F9N6O2
• Molecular Weight: 694.64 g/mol
• Exact Mass: 694.27
• IUPAC Name: (2R)-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylhexan-1-one
• SMILES: CCCC[C@@H](CC)C(=O)N1c2ccc(OC(F)(F)F)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1CC
• InChI: InChI=1S/C31H35F9N6O2/c1-5-8-9-19(6-2)27(47)46-22(7-3)15-26(24-16-23(10-11-25(24)46)48-31(38,39)40)45(28-41-43-44(4)42-28)17-18-12-20(29(32,33)34)14-21(13-18)30(35,36)37/h10-14,16,19,22,26H,5-9,15,17H2,1-4H3/t19-,22?,26?/m1/s1
• InChIKey: XEISACUTSGSKAX-XMCZHJCFSA-N
• XLogP: 8.63
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.64
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylhexan-1-one (CID 87924658) is (2R)-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylhexan-1-one.

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

The canonical SMILES for (2R)-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylhexan-1-one is CCCC[C@@H](CC)C(=O)N1c2ccc(OC(F)(F)F)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1CC.

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

The InChIKey is XEISACUTSGSKAX-XMCZHJCFSA-N. The full InChI is InChI=1S/C31H35F9N6O2/c1-5-8-9-19(6-2)27(47)46-22(7-3)15-26(24-16-23(10-11-25(24)46)48-31(38,39)40)45(28-41-43-44(4)42-28)17-18-12-20(29(32,33)34)14-21(13-18)30(35,36)37/h10-14,16,19,22,26H,5-9,15,17H2,1-4H3/t19-,22?,26?/m1/s1.

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

(2R)-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylhexan-1-one has a molecular weight of 694.64 g/mol, XLogP of 8.63, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 87924658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).