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

C25H26F6N6O2 — CID 59830539

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

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 59830539) has the molecular formula C25H26F6N6O2 and a molecular weight of 556.51 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 59830539
• Molecular Formula: C25H26F6N6O2
• Molecular Weight: 556.51 g/mol
• Exact Mass: 556.20
• IUPAC Name: propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: Cc1ccc2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn[nH]n1)C[C@@H](C)N2C(=O)OC(C)C
• InChI: InChI=1S/C25H26F6N6O2/c1-13(2)39-23(38)37-15(4)8-21(19-7-14(3)5-6-20(19)37)36(22-32-34-35-33-22)12-16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h5-7,9-11,13,15,21H,8,12H2,1-4H3,(H,32,33,34,35)/t15-,21+/m1/s1
• InChIKey: KLFVMRURHIKTAG-VFNWGFHPSA-N
• XLogP: 6.44
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 59830539) is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-2,6-dimethyl-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-(2H-tetrazol-5-yl)amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate is Cc1ccc2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn[nH]n1)C[C@@H](C)N2C(=O)OC(C)C.

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

The InChIKey is KLFVMRURHIKTAG-VFNWGFHPSA-N. The full InChI is InChI=1S/C25H26F6N6O2/c1-13(2)39-23(38)37-15(4)8-21(19-7-14(3)5-6-20(19)37)36(22-32-34-35-33-22)12-16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h5-7,9-11,13,15,21H,8,12H2,1-4H3,(H,32,33,34,35)/t15-,21+/m1/s1.

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

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 556.51 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 59830539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).