5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid

C33H33F9N4O6 — CID 16725511

About 5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid

5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid (PubChem CID 16725511) has the molecular formula C33H33F9N4O6 and a molecular weight of 752.63 g/mol. Its IUPAC name is 5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid.

Molecular Properties

• Compound Name: 5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid
• PubChem CID: 16725511
• Molecular Formula: C33H33F9N4O6
• Molecular Weight: 752.63 g/mol
• Exact Mass: 752.23
• IUPAC Name: 5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid
• SMILES: CC[C@@H]1C[C@H](Nc2ncc(OCCO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCCC(=O)O
• InChI: InChI=1S/C33H33F9N4O6/c1-2-22-16-24(23-15-19(31(34,35)36)6-7-26(23)46(22)30(50)52-9-4-3-5-28(48)49)44-29-43-17-27(51-10-8-47)25(45-29)13-18-11-20(32(37,38)39)14-21(12-18)33(40,41)42/h6-7,11-12,14-15,17,22,24,47H,2-5,8-10,13,16H2,1H3,(H,48,49)(H,43,44,45)/t22-,24+/m1/s1
• InChIKey: YKROWXCWBFIWNM-VWNXMTODSA-N
• XLogP: 8.03
• TPSA: 134.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.63
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid (CID 16725511) is 5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid.

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

The canonical SMILES for 5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid is CC[C@@H]1C[C@H](Nc2ncc(OCCO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCCC(=O)O.

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

The InChIKey is YKROWXCWBFIWNM-VWNXMTODSA-N. The full InChI is InChI=1S/C33H33F9N4O6/c1-2-22-16-24(23-15-19(31(34,35)36)6-7-26(23)46(22)30(50)52-9-4-3-5-28(48)49)44-29-43-17-27(51-10-8-47)25(45-29)13-18-11-20(32(37,38)39)14-21(12-18)33(40,41)42/h6-7,11-12,14-15,17,22,24,47H,2-5,8-10,13,16H2,1H3,(H,48,49)(H,43,44,45)/t22-,24+/m1/s1.

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

5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid has a molecular weight of 752.63 g/mol, XLogP of 8.03, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid is sourced from PubChem (CID 16725511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).