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

C34H35F9N4O6 — CID 16725512

IUPAC5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(OCCOC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCCC(=O)O
InChIInChI=1S/C34H35F9N4O6/c1-3-23-17-25(24-16-20(32(35,36)37)7-8-27(24)47(23)31(50)53-9-5-4-6-29(48)49)45-30-44-18-28(52-11-10-51-2)26(46-30)14-19-12-21(33(38,39)40)15-22(13-19)34(41,42)43/h7-8,12-13,15-16,18,23,25H,3-6,9-11,14,17H2,1-2H3,(H,48,49)(H,44,45,46)/t23-,25+/m1/s1
InChIKeyBTFNZXIHEAYBJS-NOZRDPDXSA-N
MW766.66 g/mol
LogP8.68
Rot. Bonds14

About 5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)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-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid (PubChem CID 16725512) has the molecular formula C34H35F9N4O6 and a molecular weight of 766.66 g/mol. Its IUPAC name is 5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid.

Molecular Properties

Compound Name5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid
PubChem CID16725512
Molecular FormulaC34H35F9N4O6
Molecular Weight766.66 g/mol
Exact Mass766.24
IUPAC Name5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(OCCOC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCCCC(=O)O
InChIInChI=1S/C34H35F9N4O6/c1-3-23-17-25(24-16-20(32(35,36)37)7-8-27(24)47(23)31(50)53-9-5-4-6-29(48)49)45-30-44-18-28(52-11-10-51-2)26(46-30)14-19-12-21(33(38,39)40)15-22(13-19)34(41,42)43/h7-8,12-13,15-16,18,23,25H,3-6,9-11,14,17H2,1-2H3,(H,48,49)(H,44,45,46)/t23-,25+/m1/s1
InChIKeyBTFNZXIHEAYBJS-NOZRDPDXSA-N
XLogP8.68
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.66
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)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-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid (CID 16725512) is 5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)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(OCCOC)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-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid?
The InChIKey is BTFNZXIHEAYBJS-NOZRDPDXSA-N. The full InChI is InChI=1S/C34H35F9N4O6/c1-3-23-17-25(24-16-20(32(35,36)37)7-8-27(24)47(23)31(50)53-9-5-4-6-29(48)49)45-30-44-18-28(52-11-10-51-2)26(46-30)14-19-12-21(33(38,39)40)15-22(13-19)34(41,42)43/h7-8,12-13,15-16,18,23,25H,3-6,9-11,14,17H2,1-2H3,(H,48,49)(H,44,45,46)/t23-,25+/m1/s1.
What are the key properties of 5-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)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-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid has a molecular weight of 766.66 g/mol, XLogP of 8.68, 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-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid is sourced from PubChem (CID 16725512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).