5-[[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]pentanoic acid

C34H34F9N3O5 — CID 11542246

IUPAC5-[[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]pentanoic acid
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCCC(=O)O)cn2)C[C@H]1CC
InChIInChI=1S/C34H34F9N3O5/c1-3-24-17-28(26-16-21(32(35,36)37)8-10-27(26)46(24)31(49)50-4-2)45(29-11-9-25(18-44-29)51-12-6-5-7-30(47)48)19-20-13-22(33(38,39)40)15-23(14-20)34(41,42)43/h8-11,13-16,18,24,28H,3-7,12,17,19H2,1-2H3,(H,47,48)/t24-,28+/m1/s1
InChIKeyTUOJYTIZWLJTTO-YWEHKCAJSA-N
MW735.64 g/mol
LogP9.66
Rot. Bonds12

About 5-[[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]pentanoic acid

5-[[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]pentanoic acid (PubChem CID 11542246) has the molecular formula C34H34F9N3O5 and a molecular weight of 735.64 g/mol. Its IUPAC name is 5-[[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]pentanoic acid.

Molecular Properties

Compound Name5-[[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]pentanoic acid
PubChem CID11542246
Molecular FormulaC34H34F9N3O5
Molecular Weight735.64 g/mol
Exact Mass735.24
IUPAC Name5-[[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]pentanoic acid
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCCC(=O)O)cn2)C[C@H]1CC
InChIInChI=1S/C34H34F9N3O5/c1-3-24-17-28(26-16-21(32(35,36)37)8-10-27(26)46(24)31(49)50-4-2)45(29-11-9-25(18-44-29)51-12-6-5-7-30(47)48)19-20-13-22(33(38,39)40)15-23(14-20)34(41,42)43/h8-11,13-16,18,24,28H,3-7,12,17,19H2,1-2H3,(H,47,48)/t24-,28+/m1/s1
InChIKeyTUOJYTIZWLJTTO-YWEHKCAJSA-N
XLogP9.66
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.64
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[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]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[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]pentanoic acid?
The IUPAC name of 5-[[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]pentanoic acid (CID 11542246) is 5-[[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]pentanoic acid.
What is the SMILES notation for 5-[[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]pentanoic acid?
The canonical SMILES for 5-[[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]pentanoic 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(OCCCCC(=O)O)cn2)C[C@H]1CC.
What is the InChIKey of 5-[[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]pentanoic acid?
The InChIKey is TUOJYTIZWLJTTO-YWEHKCAJSA-N. The full InChI is InChI=1S/C34H34F9N3O5/c1-3-24-17-28(26-16-21(32(35,36)37)8-10-27(26)46(24)31(49)50-4-2)45(29-11-9-25(18-44-29)51-12-6-5-7-30(47)48)19-20-13-22(33(38,39)40)15-23(14-20)34(41,42)43/h8-11,13-16,18,24,28H,3-7,12,17,19H2,1-2H3,(H,47,48)/t24-,28+/m1/s1.
What are the key properties of 5-[[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]pentanoic acid?
5-[[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]pentanoic acid has a molecular weight of 735.64 g/mol, XLogP of 9.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[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]pentanoic acid is sourced from PubChem (CID 11542246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).