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

C33H30F9N5O5 — CID 16725447

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

3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid (PubChem CID 16725447) has the molecular formula C33H30F9N5O5 and a molecular weight of 747.61 g/mol. Its IUPAC name is 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid
• PubChem CID: 16725447
• Molecular Formula: C33H30F9N5O5
• Molecular Weight: 747.61 g/mol
• Exact Mass: 747.21
• IUPAC Name: 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid
• SMILES: CC[C@@H]1C[C@H](Nc2ncc(OCCCC#N)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCC(=O)O
• InChI: InChI=1S/C33H30F9N5O5/c1-2-22-16-24(23-15-19(31(34,35)36)5-6-26(23)47(22)30(50)52-10-7-28(48)49)45-29-44-17-27(51-9-4-3-8-43)25(46-29)13-18-11-20(32(37,38)39)14-21(12-18)33(40,41)42/h5-6,11-12,14-15,17,22,24H,2-4,7,9-10,13,16H2,1H3,(H,48,49)(H,44,45,46)/t22-,24+/m1/s1
• InChIKey: GGGRXIRWMYDWLE-VWNXMTODSA-N
• XLogP: 8.56
• TPSA: 137.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.61
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
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 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid?

The IUPAC name of 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid (CID 16725447) is 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid.

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

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

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

The InChIKey is GGGRXIRWMYDWLE-VWNXMTODSA-N. The full InChI is InChI=1S/C33H30F9N5O5/c1-2-22-16-24(23-15-19(31(34,35)36)5-6-26(23)47(22)30(50)52-10-7-28(48)49)45-29-44-17-27(51-9-4-3-8-43)25(46-29)13-18-11-20(32(37,38)39)14-21(12-18)33(40,41)42/h5-6,11-12,14-15,17,22,24H,2-4,7,9-10,13,16H2,1H3,(H,48,49)(H,44,45,46)/t22-,24+/m1/s1.

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

3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid has a molecular weight of 747.61 g/mol, XLogP of 8.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-cyanopropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypropanoic acid is sourced from PubChem (CID 16725447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).