6-[(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]oxyhexanoic acid

C36H36F9N5O5 — CID 16725480

IUPAC6-[(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]oxyhexanoic acid
SMILESCC[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)OCCCCCC(=O)O
InChIInChI=1S/C36H36F9N5O5/c1-2-25-19-27(26-18-22(34(37,38)39)9-10-29(26)50(25)33(53)55-13-6-3-4-8-31(51)52)48-32-47-20-30(54-12-7-5-11-46)28(49-32)16-21-14-23(35(40,41)42)17-24(15-21)36(43,44)45/h9-10,14-15,17-18,20,25,27H,2-8,12-13,16,19H2,1H3,(H,51,52)(H,47,48,49)/t25-,27+/m1/s1
InChIKeyIOAVMFSLSPJTIX-VPUSJEBWSA-N
MW789.70 g/mol
LogP9.73
Rot. Bonds15

About 6-[(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]oxyhexanoic acid

6-[(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]oxyhexanoic acid (PubChem CID 16725480) has the molecular formula C36H36F9N5O5 and a molecular weight of 789.70 g/mol. Its IUPAC name is 6-[(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]oxyhexanoic acid.

Molecular Properties

Compound Name6-[(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]oxyhexanoic acid
PubChem CID16725480
Molecular FormulaC36H36F9N5O5
Molecular Weight789.70 g/mol
Exact Mass789.26
IUPAC Name6-[(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]oxyhexanoic acid
SMILESCC[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)OCCCCCC(=O)O
InChIInChI=1S/C36H36F9N5O5/c1-2-25-19-27(26-18-22(34(37,38)39)9-10-29(26)50(25)33(53)55-13-6-3-4-8-31(51)52)48-32-47-20-30(54-12-7-5-11-46)28(49-32)16-21-14-23(35(40,41)42)17-24(15-21)36(43,44)45/h9-10,14-15,17-18,20,25,27H,2-8,12-13,16,19H2,1H3,(H,51,52)(H,47,48,49)/t25-,27+/m1/s1
InChIKeyIOAVMFSLSPJTIX-VPUSJEBWSA-N
XLogP9.73
TPSA137.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.70
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(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]oxyhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(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]oxyhexanoic acid?
The IUPAC name of 6-[(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]oxyhexanoic acid (CID 16725480) is 6-[(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]oxyhexanoic acid.
What is the SMILES notation for 6-[(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]oxyhexanoic acid?
The canonical SMILES for 6-[(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]oxyhexanoic 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)OCCCCCC(=O)O.
What is the InChIKey of 6-[(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]oxyhexanoic acid?
The InChIKey is IOAVMFSLSPJTIX-VPUSJEBWSA-N. The full InChI is InChI=1S/C36H36F9N5O5/c1-2-25-19-27(26-18-22(34(37,38)39)9-10-29(26)50(25)33(53)55-13-6-3-4-8-31(51)52)48-32-47-20-30(54-12-7-5-11-46)28(49-32)16-21-14-23(35(40,41)42)17-24(15-21)36(43,44)45/h9-10,14-15,17-18,20,25,27H,2-8,12-13,16,19H2,1H3,(H,51,52)(H,47,48,49)/t25-,27+/m1/s1.
What are the key properties of 6-[(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]oxyhexanoic acid?
6-[(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]oxyhexanoic acid has a molecular weight of 789.70 g/mol, XLogP of 9.73, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(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]oxyhexanoic acid is sourced from PubChem (CID 16725480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).