(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C34H35F9N4O5 — CID 177255493

About (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 177255493) has the molecular formula C34H35F9N4O5 and a molecular weight of 750.66 g/mol. Its IUPAC name is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
• PubChem CID: 177255493
• Molecular Formula: C34H35F9N4O5
• Molecular Weight: 750.66 g/mol
• Exact Mass: 750.25
• IUPAC Name: (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)OC(C)(C)C)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)O
• InChI: InChI=1S/C34H35F9N4O5/c1-5-23-15-27(25-14-20(32(35,36)37)8-9-26(25)47(23)30(49)50)46(18-19-11-21(33(38,39)40)13-22(12-19)34(41,42)43)29-44-16-24(17-45-29)51-10-6-7-28(48)52-31(2,3)4/h8-9,11-14,16-17,23,27H,5-7,10,15,18H2,1-4H3,(H,49,50)/t23-,27+/m1/s1
• InChIKey: BSNRUEIBPNIEHE-KCWPFWIISA-N
• XLogP: 9.45
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.66
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The IUPAC name of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 177255493) is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

What is the SMILES notation for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The canonical SMILES for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)OC(C)(C)C)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)O.

What is the InChIKey of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The InChIKey is BSNRUEIBPNIEHE-KCWPFWIISA-N. The full InChI is InChI=1S/C34H35F9N4O5/c1-5-23-15-27(25-14-20(32(35,36)37)8-9-26(25)47(23)30(49)50)46(18-19-11-21(33(38,39)40)13-22(12-19)34(41,42)43)29-44-16-24(17-45-29)51-10-6-7-28(48)52-31(2,3)4/h8-9,11-14,16-17,23,27H,5-7,10,15,18H2,1-4H3,(H,49,50)/t23-,27+/m1/s1.

What are the key properties of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?

(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 750.66 g/mol, XLogP of 9.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 177255493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).