5-[(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]oxypentanoic acid

C35H34F9N5O5 — CID 16725479

About 5-[(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]oxypentanoic acid

5-[(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]oxypentanoic acid (PubChem CID 16725479) has the molecular formula C35H34F9N5O5 and a molecular weight of 775.67 g/mol. Its IUPAC name is 5-[(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]oxypentanoic acid.

Molecular Properties

• Compound Name: 5-[(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]oxypentanoic acid
• PubChem CID: 16725479
• Molecular Formula: C35H34F9N5O5
• Molecular Weight: 775.67 g/mol
• Exact Mass: 775.24
• IUPAC Name: 5-[(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]oxypentanoic 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)OCCCCC(=O)O
• InChI: InChI=1S/C35H34F9N5O5/c1-2-24-18-26(25-17-21(33(36,37)38)8-9-28(25)49(24)32(52)54-12-5-3-7-30(50)51)47-31-46-19-29(53-11-6-4-10-45)27(48-31)15-20-13-22(34(39,40)41)16-23(14-20)35(42,43)44/h8-9,13-14,16-17,19,24,26H,2-7,11-12,15,18H2,1H3,(H,50,51)(H,46,47,48)/t24-,26+/m1/s1
• InChIKey: YASHPHVYWBYBTG-RSXGOPAZSA-N
• XLogP: 9.34
• TPSA: 137.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.67
LogP ≤ 5	9.34
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 5-[(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]oxypentanoic acid?

The IUPAC name of 5-[(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]oxypentanoic acid (CID 16725479) is 5-[(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]oxypentanoic acid.

What is the SMILES notation for 5-[(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]oxypentanoic acid?

The canonical SMILES for 5-[(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]oxypentanoic 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)OCCCCC(=O)O.

What is the InChIKey of 5-[(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]oxypentanoic acid?

The InChIKey is YASHPHVYWBYBTG-RSXGOPAZSA-N. The full InChI is InChI=1S/C35H34F9N5O5/c1-2-24-18-26(25-17-21(33(36,37)38)8-9-28(25)49(24)32(52)54-12-5-3-7-30(50)51)47-31-46-19-29(53-11-6-4-10-45)27(48-31)15-20-13-22(34(39,40)41)16-23(14-20)35(42,43)44/h8-9,13-14,16-17,19,24,26H,2-7,11-12,15,18H2,1H3,(H,50,51)(H,46,47,48)/t24-,26+/m1/s1.

What are the key properties of 5-[(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]oxypentanoic acid?

5-[(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]oxypentanoic acid has a molecular weight of 775.67 g/mol, XLogP of 9.34, 14 rotatable bonds, 2 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-(3-cyanopropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid is sourced from PubChem (CID 16725479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).