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

C21H17F9N2O2 — CID 18335601

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

(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 18335601) has the molecular formula C21H17F9N2O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
• PubChem CID: 18335601
• Molecular Formula: C21H17F9N2O2
• Molecular Weight: 500.36 g/mol
• Exact Mass: 500.11
• IUPAC Name: (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
• SMILES: C[C@@H]1C[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)O
• InChI: InChI=1S/C21H17F9N2O2/c1-10-4-16(15-8-12(19(22,23)24)2-3-17(15)32(10)18(33)34)31-9-11-5-13(20(25,26)27)7-14(6-11)21(28,29)30/h2-3,5-8,10,16,31H,4,9H2,1H3,(H,33,34)/t10-,16+/m1/s1
• InChIKey: TZOHOAWOFKBVAC-HWPZZCPQSA-N
• XLogP: 6.85
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.36
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 18335601) is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

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

The canonical SMILES for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@@H]1C[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)O.

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

The InChIKey is TZOHOAWOFKBVAC-HWPZZCPQSA-N. The full InChI is InChI=1S/C21H17F9N2O2/c1-10-4-16(15-8-12(19(22,23)24)2-3-17(15)32(10)18(33)34)31-9-11-5-13(20(25,26)27)7-14(6-11)21(28,29)30/h2-3,5-8,10,16,31H,4,9H2,1H3,(H,33,34)/t10-,16+/m1/s1.

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

(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 500.36 g/mol, XLogP of 6.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 18335601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).