4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid

C33H32F9N3O5 — CID 11520503

IUPAC4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCC(=O)O)cn2)C[C@H]1CC
InChIInChI=1S/C33H32F9N3O5/c1-3-23-16-27(25-15-20(31(34,35)36)7-9-26(25)45(23)30(48)49-4-2)44(28-10-8-24(17-43-28)50-11-5-6-29(46)47)18-19-12-21(32(37,38)39)14-22(13-19)33(40,41)42/h7-10,12-15,17,23,27H,3-6,11,16,18H2,1-2H3,(H,46,47)/t23-,27+/m1/s1
InChIKeyGFNAKSNHZZMDPS-KCWPFWIISA-N
MW721.62 g/mol
LogP9.27
Rot. Bonds11

About 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid

4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid (PubChem CID 11520503) has the molecular formula C33H32F9N3O5 and a molecular weight of 721.62 g/mol. Its IUPAC name is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid
PubChem CID11520503
Molecular FormulaC33H32F9N3O5
Molecular Weight721.62 g/mol
Exact Mass721.22
IUPAC Name4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCC(=O)O)cn2)C[C@H]1CC
InChIInChI=1S/C33H32F9N3O5/c1-3-23-16-27(25-15-20(31(34,35)36)7-9-26(25)45(23)30(48)49-4-2)44(28-10-8-24(17-43-28)50-11-5-6-29(46)47)18-19-12-21(32(37,38)39)14-22(13-19)33(40,41)42/h7-10,12-15,17,23,27H,3-6,11,16,18H2,1-2H3,(H,46,47)/t23-,27+/m1/s1
InChIKeyGFNAKSNHZZMDPS-KCWPFWIISA-N
XLogP9.27
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.62
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid?
The IUPAC name of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid (CID 11520503) is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid?
The canonical SMILES for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCC(=O)O)cn2)C[C@H]1CC.
What is the InChIKey of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid?
The InChIKey is GFNAKSNHZZMDPS-KCWPFWIISA-N. The full InChI is InChI=1S/C33H32F9N3O5/c1-3-23-16-27(25-15-20(31(34,35)36)7-9-26(25)45(23)30(48)49-4-2)44(28-10-8-24(17-43-28)50-11-5-6-29(46)47)18-19-12-21(32(37,38)39)14-22(13-19)33(40,41)42/h7-10,12-15,17,23,27H,3-6,11,16,18H2,1-2H3,(H,46,47)/t23-,27+/m1/s1.
What are the key properties of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid?
4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid has a molecular weight of 721.62 g/mol, XLogP of 9.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 11520503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).