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

C28H27F9N6O2 — CID 58615286

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

[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-cyclobutylmethanone (PubChem CID 58615286) has the molecular formula C28H27F9N6O2 and a molecular weight of 650.55 g/mol. Its IUPAC name is [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-cyclobutylmethanone.

Molecular Properties

• Compound Name: [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-cyclobutylmethanone
• PubChem CID: 58615286
• Molecular Formula: C28H27F9N6O2
• Molecular Weight: 650.55 g/mol
• Exact Mass: 650.21
• IUPAC Name: [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-cyclobutylmethanone
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(OC(F)(F)F)ccc2N1C(=O)C1CCC1
• InChI: InChI=1S/C28H27F9N6O2/c1-3-19-12-23(21-13-20(45-28(35,36)37)7-8-22(21)43(19)24(44)16-5-4-6-16)42(25-38-40-41(2)39-25)14-15-9-17(26(29,30)31)11-18(10-15)27(32,33)34/h7-11,13,16,19,23H,3-6,12,14H2,1-2H3/t19-,23+/m1/s1
• InChIKey: QXCWQHRXMPDQPZ-XXBNENTESA-N
• XLogP: 7.21
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.55
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-cyclobutylmethanone (CID 58615286) is [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-cyclobutylmethanone.

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

The canonical SMILES for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-cyclobutylmethanone is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(OC(F)(F)F)ccc2N1C(=O)C1CCC1.

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

The InChIKey is QXCWQHRXMPDQPZ-XXBNENTESA-N. The full InChI is InChI=1S/C28H27F9N6O2/c1-3-19-12-23(21-13-20(45-28(35,36)37)7-8-22(21)43(19)24(44)16-5-4-6-16)42(25-38-40-41(2)39-25)14-15-9-17(26(29,30)31)11-18(10-15)27(32,33)34/h7-11,13,16,19,23H,3-6,12,14H2,1-2H3/t19-,23+/m1/s1.

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

[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-cyclobutylmethanone has a molecular weight of 650.55 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 58615286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).