5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid

C27H26F9NO4 — CID 142197649

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid

5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid (PubChem CID 142197649) has the molecular formula C27H26F9NO4 and a molecular weight of 599.49 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid
• PubChem CID: 142197649
• Molecular Formula: C27H26F9NO4
• Molecular Weight: 599.49 g/mol
• Exact Mass: 599.17
• IUPAC Name: 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid
• SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](C(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(=O)O)C[C@H]1C
• InChI: InChI=1S/C27H26F9NO4/c1-3-41-24(40)37-14(2)8-20(21-13-17(25(28,29)30)6-7-22(21)37)16(11-23(38)39)5-4-15-9-18(26(31,32)33)12-19(10-15)27(34,35)36/h6-7,9-10,12-14,16,20H,3-5,8,11H2,1-2H3,(H,38,39)/t14-,16?,20-/m1/s1
• InChIKey: WEEUKEUQRHAJJH-RBKVJPRLSA-N
• XLogP: 8.31
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.49
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid?

The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid (CID 142197649) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid.

What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid?

The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](C(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(=O)O)C[C@H]1C.

What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid?

The InChIKey is WEEUKEUQRHAJJH-RBKVJPRLSA-N. The full InChI is InChI=1S/C27H26F9NO4/c1-3-41-24(40)37-14(2)8-20(21-13-17(25(28,29)30)6-7-22(21)37)16(11-23(38)39)5-4-15-9-18(26(31,32)33)12-19(10-15)27(34,35)36/h6-7,9-10,12-14,16,20H,3-5,8,11H2,1-2H3,(H,38,39)/t14-,16?,20-/m1/s1.

What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid?

5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid has a molecular weight of 599.49 g/mol, XLogP of 8.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,4R)-1-ethoxycarbonyl-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]pentanoic acid is sourced from PubChem (CID 142197649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).