[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol

C29H29F9N4O2 — CID 162551658

About [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol

[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol (PubChem CID 162551658) has the molecular formula C29H29F9N4O2 and a molecular weight of 636.56 g/mol. Its IUPAC name is [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol.

Molecular Properties

• Compound Name: [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol
• PubChem CID: 162551658
• Molecular Formula: C29H29F9N4O2
• Molecular Weight: 636.56 g/mol
• Exact Mass: 636.21
• IUPAC Name: [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol
• SMILES: CCOC(O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C)cn2)C[C@H]1CC
• InChI: InChI=1S/C29H29F9N4O2/c1-4-21-12-24(22-11-18(27(30,31)32)6-7-23(22)42(21)26(43)44-5-2)41(25-39-13-16(3)14-40-25)15-17-8-19(28(33,34)35)10-20(9-17)29(36,37)38/h6-11,13-14,21,24,26,43H,4-5,12,15H2,1-3H3/t21-,24+,26?/m1/s1
• InChIKey: AIYFZRVKMQYRRB-LTWQYWIZSA-N
• XLogP: 7.89
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.56
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol?

The IUPAC name of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol (CID 162551658) is [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol.

What is the SMILES notation for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol?

The canonical SMILES for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol is CCOC(O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C)cn2)C[C@H]1CC.

What is the InChIKey of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol?

The InChIKey is AIYFZRVKMQYRRB-LTWQYWIZSA-N. The full InChI is InChI=1S/C29H29F9N4O2/c1-4-21-12-24(22-11-18(27(30,31)32)6-7-23(22)42(21)26(43)44-5-2)41(25-39-13-16(3)14-40-25)15-17-8-19(28(33,34)35)10-20(9-17)29(36,37)38/h6-11,13-14,21,24,26,43H,4-5,12,15H2,1-3H3/t21-,24+,26?/m1/s1.

What are the key properties of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol?

[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol has a molecular weight of 636.56 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol is sourced from PubChem (CID 162551658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).