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

C31H32F6N4O6 — CID 58147458

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

3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid (PubChem CID 58147458) has the molecular formula C31H32F6N4O6 and a molecular weight of 670.61 g/mol. Its IUPAC name is 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid
• PubChem CID: 58147458
• Molecular Formula: C31H32F6N4O6
• Molecular Weight: 670.61 g/mol
• Exact Mass: 670.22
• IUPAC Name: 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCO)cn2)c2cc(C)ccc2N1C(=O)OCCC(=O)O
• InChI: InChI=1S/C31H32F6N4O6/c1-3-22-14-26(24-10-18(2)4-5-25(24)41(22)29(45)47-8-6-27(43)44)40(28-38-15-23(16-39-28)46-9-7-42)17-19-11-20(30(32,33)34)13-21(12-19)31(35,36)37/h4-5,10-13,15-16,22,26,42H,3,6-9,14,17H2,1-2H3,(H,43,44)/t22-,26+/m1/s1
• InChIKey: HTMCQBUNNBLOSM-GJZUVCINSA-N
• XLogP: 6.54
• TPSA: 125.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.61
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid (CID 58147458) is 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid.

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

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

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

The InChIKey is HTMCQBUNNBLOSM-GJZUVCINSA-N. The full InChI is InChI=1S/C31H32F6N4O6/c1-3-22-14-26(24-10-18(2)4-5-25(24)41(22)29(45)47-8-6-27(43)44)40(28-38-15-23(16-39-28)46-9-7-42)17-19-11-20(30(32,33)34)13-21(12-19)31(35,36)37/h4-5,10-13,15-16,22,26,42H,3,6-9,14,17H2,1-2H3,(H,43,44)/t22-,26+/m1/s1.

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

3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid has a molecular weight of 670.61 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid is sourced from PubChem (CID 58147458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).