propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C26H26ClF6N3O4 — CID 54019441

About propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54019441) has the molecular formula C26H26ClF6N3O4 and a molecular weight of 593.95 g/mol. Its IUPAC name is propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 54019441
• Molecular Formula: C26H26ClF6N3O4
• Molecular Weight: 593.95 g/mol
• Exact Mass: 593.15
• IUPAC Name: propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: COC(=O)N(Cc1cc(C(F)(F)F)cc(Cl)n1)[C@H]1C[C@@H](C2CC2)N(C(=O)OC(C)C)c2ccc(C(F)(F)F)cc21
• InChI: InChI=1S/C26H26ClF6N3O4/c1-13(2)40-24(38)36-19-7-6-15(25(28,29)30)9-18(19)21(11-20(36)14-4-5-14)35(23(37)39-3)12-17-8-16(26(31,32)33)10-22(27)34-17/h6-10,13-14,20-21H,4-5,11-12H2,1-3H3/t20-,21-/m0/s1
• InChIKey: KXXMHUSMVAAWAO-SFTDATJTSA-N
• XLogP: 7.62
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.95
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54019441) is propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N(Cc1cc(C(F)(F)F)cc(Cl)n1)[C@H]1C[C@@H](C2CC2)N(C(=O)OC(C)C)c2ccc(C(F)(F)F)cc21.

What is the InChIKey of propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is KXXMHUSMVAAWAO-SFTDATJTSA-N. The full InChI is InChI=1S/C26H26ClF6N3O4/c1-13(2)40-24(38)36-19-7-6-15(25(28,29)30)9-18(19)21(11-20(36)14-4-5-14)35(23(37)39-3)12-17-8-16(26(31,32)33)10-22(27)34-17/h6-10,13-14,20-21H,4-5,11-12H2,1-3H3/t20-,21-/m0/s1.

What are the key properties of propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 593.95 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S,4S)-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54019441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).