propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C30H32F9N7O3 — CID 11686285

About propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 11686285) has the molecular formula C30H32F9N7O3 and a molecular weight of 709.61 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 11686285
• Molecular Formula: C30H32F9N7O3
• Molecular Weight: 709.61 g/mol
• Exact Mass: 709.24
• IUPAC Name: propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(=O)N(C)C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
• InChI: InChI=1S/C30H32F9N7O3/c1-6-21-13-24(22-12-18(28(31,32)33)7-8-23(22)46(21)27(48)49-16(2)3)44(26-40-42-45(41-26)15-25(47)43(4)5)14-17-9-19(29(34,35)36)11-20(10-17)30(37,38)39/h7-12,16,21,24H,6,13-15H2,1-5H3/t21-,24+/m1/s1
• InChIKey: CIYWEGKRVYOEGA-QPPBQGQZSA-N
• XLogP: 7.10
• TPSA: 96.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.61
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 11686285) is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

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

What is the InChIKey of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is CIYWEGKRVYOEGA-QPPBQGQZSA-N. The full InChI is InChI=1S/C30H32F9N7O3/c1-6-21-13-24(22-12-18(28(31,32)33)7-8-23(22)46(21)27(48)49-16(2)3)44(26-40-42-45(41-26)15-25(47)43(4)5)14-17-9-19(29(34,35)36)11-20(10-17)30(37,38)39/h7-12,16,21,24H,6,13-15H2,1-5H3/t21-,24+/m1/s1.

What are the key properties of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 709.61 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11686285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).