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

C27H30F6N6O3 — CID 11490335

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

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 11490335) has the molecular formula C27H30F6N6O3 and a molecular weight of 600.56 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 11490335
• Molecular Formula: C27H30F6N6O3
• Molecular Weight: 600.56 g/mol
• Exact Mass: 600.23
• IUPAC Name: propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-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(C)n2)c2cc(OC)ccc2N1C(=O)OC(C)C
• InChI: InChI=1S/C27H30F6N6O3/c1-6-19-12-23(21-13-20(41-5)7-8-22(21)39(19)25(40)42-15(2)3)38(24-34-36-37(4)35-24)14-16-9-17(26(28,29)30)11-18(10-16)27(31,32)33/h7-11,13,15,19,23H,6,12,14H2,1-5H3/t19-,23+/m1/s1
• InChIKey: QVTYSAONIUSPMN-XXBNENTESA-N
• XLogP: 6.54
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.56
LogP ≤ 5	6.54
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-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (CID 11490335) is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-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-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-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(C)n2)c2cc(OC)ccc2N1C(=O)OC(C)C.

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

The InChIKey is QVTYSAONIUSPMN-XXBNENTESA-N. The full InChI is InChI=1S/C27H30F6N6O3/c1-6-19-12-23(21-13-20(41-5)7-8-22(21)39(19)25(40)42-15(2)3)38(24-34-36-37(4)35-24)14-16-9-17(26(28,29)30)11-18(10-16)27(31,32)33/h7-11,13,15,19,23H,6,12,14H2,1-5H3/t19-,23+/m1/s1.

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

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 600.56 g/mol, XLogP of 6.54, 7 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-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11490335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).