(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C23H19F9N2O5 — CID 18713414

About (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 18713414) has the molecular formula C23H19F9N2O5 and a molecular weight of 574.40 g/mol. Its IUPAC name is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid
• PubChem CID: 18713414
• Molecular Formula: C23H19F9N2O5
• Molecular Weight: 574.40 g/mol
• Exact Mass: 574.12
• IUPAC Name: (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid
• SMILES: COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)O)c2ccc(OC(F)(F)F)cc21
• InChI: InChI=1S/C23H19F9N2O5/c1-11-5-18(16-9-15(39-23(30,31)32)3-4-17(16)34(11)19(35)36)33(20(37)38-2)10-12-6-13(21(24,25)26)8-14(7-12)22(27,28)29/h3-4,6-9,11,18H,5,10H2,1-2H3,(H,35,36)/t11-,18+/m1/s1
• InChIKey: XETDPUMMPYEMCF-ZMZPIMSZSA-N
• XLogP: 7.21
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.40
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The IUPAC name of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 18713414) is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

What is the SMILES notation for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The canonical SMILES for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)O)c2ccc(OC(F)(F)F)cc21.

What is the InChIKey of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The InChIKey is XETDPUMMPYEMCF-ZMZPIMSZSA-N. The full InChI is InChI=1S/C23H19F9N2O5/c1-11-5-18(16-9-15(39-23(30,31)32)3-4-17(16)34(11)19(35)36)33(20(37)38-2)10-12-6-13(21(24,25)26)8-14(7-12)22(27,28)29/h3-4,6-9,11,18H,5,10H2,1-2H3,(H,35,36)/t11-,18+/m1/s1.

What are the key properties of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid?

(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 574.40 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 18713414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).