ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate

C32H35F9N2O3 — CID 91085214

About ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate

ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate (PubChem CID 91085214) has the molecular formula C32H35F9N2O3 and a molecular weight of 666.63 g/mol. Its IUPAC name is ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
• PubChem CID: 91085214
• Molecular Formula: C32H35F9N2O3
• Molecular Weight: 666.63 g/mol
• Exact Mass: 666.25
• IUPAC Name: ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
• SMILES: CCOC(=O)CC1CCC(C(=O)N2c3ccc(C(F)(F)F)cc3[C@@H](C(N)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@H]2CC)CC1
• InChI: InChI=1S/C32H35F9N2O3/c1-3-23-16-25(28(42)19-12-21(31(36,37)38)14-22(13-19)32(39,40)41)24-15-20(30(33,34)35)9-10-26(24)43(23)29(45)18-7-5-17(6-8-18)11-27(44)46-4-2/h9-10,12-15,17-18,23,25,28H,3-8,11,16,42H2,1-2H3/t17?,18?,23-,25+,28?/m1/s1
• InChIKey: WISIQWYDSXXSFF-AIQDESBVSA-N
• XLogP: 8.80
• TPSA: 72.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.63
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?

The IUPAC name of ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate (CID 91085214) is ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate.

What is the SMILES notation for ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?

The canonical SMILES for ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(C(=O)N2c3ccc(C(F)(F)F)cc3[C@@H](C(N)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@H]2CC)CC1.

What is the InChIKey of ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?

The InChIKey is WISIQWYDSXXSFF-AIQDESBVSA-N. The full InChI is InChI=1S/C32H35F9N2O3/c1-3-23-16-25(28(42)19-12-21(31(36,37)38)14-22(13-19)32(39,40)41)24-15-20(30(33,34)35)9-10-26(24)43(23)29(45)18-7-5-17(6-8-18)11-27(44)46-4-2/h9-10,12-15,17-18,23,25,28H,3-8,11,16,42H2,1-2H3/t17?,18?,23-,25+,28?/m1/s1.

What are the key properties of ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?

ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate has a molecular weight of 666.63 g/mol, XLogP of 8.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate is sourced from PubChem (CID 91085214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).