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

C34H37F6N5O5 — CID 58147476

IUPAC4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2cc(C)ccc2N1C(=O)OCCCC(=O)O
InChIInChI=1S/C34H37F6N5O5/c1-3-25-17-29(27-13-21(2)6-7-28(27)45(25)32(48)50-10-4-5-30(46)47)44(31-41-18-26(19-42-31)43-8-11-49-12-9-43)20-22-14-23(33(35,36)37)16-24(15-22)34(38,39)40/h6-7,13-16,18-19,25,29H,3-5,8-12,17,20H2,1-2H3,(H,46,47)/t25-,29+/m1/s1
InChIKeyGDNPYARERKOTPN-IRPSRAIASA-N
MW709.69 g/mol
LogP7.40
Rot. Bonds10

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

4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid (PubChem CID 58147476) has the molecular formula C34H37F6N5O5 and a molecular weight of 709.69 g/mol. Its IUPAC name is 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
PubChem CID58147476
Molecular FormulaC34H37F6N5O5
Molecular Weight709.69 g/mol
Exact Mass709.27
IUPAC Name4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2cc(C)ccc2N1C(=O)OCCCC(=O)O
InChIInChI=1S/C34H37F6N5O5/c1-3-25-17-29(27-13-21(2)6-7-28(27)45(25)32(48)50-10-4-5-30(46)47)44(31-41-18-26(19-42-31)43-8-11-49-12-9-43)20-22-14-23(33(35,36)37)16-24(15-22)34(38,39)40/h6-7,13-16,18-19,25,29H,3-5,8-12,17,20H2,1-2H3,(H,46,47)/t25-,29+/m1/s1
InChIKeyGDNPYARERKOTPN-IRPSRAIASA-N
XLogP7.40
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.69
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid?
The IUPAC name of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid (CID 58147476) is 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid.
What is the SMILES notation for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid?
The canonical SMILES for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2cc(C)ccc2N1C(=O)OCCCC(=O)O.
What is the InChIKey of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid?
The InChIKey is GDNPYARERKOTPN-IRPSRAIASA-N. The full InChI is InChI=1S/C34H37F6N5O5/c1-3-25-17-29(27-13-21(2)6-7-28(27)45(25)32(48)50-10-4-5-30(46)47)44(31-41-18-26(19-42-31)43-8-11-49-12-9-43)20-22-14-23(33(35,36)37)16-24(15-22)34(38,39)40/h6-7,13-16,18-19,25,29H,3-5,8-12,17,20H2,1-2H3,(H,46,47)/t25-,29+/m1/s1.
What are the key properties of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid?
4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid has a molecular weight of 709.69 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid is sourced from PubChem (CID 58147476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).