methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate

C34H26ClF9N2O5 — CID 58921447

IUPACmethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C34H26ClF9N2O5/c1-49-29(47)3-2-12-50-24-8-4-19(5-9-24)17-32(28-11-7-22(35)18-45-28,21-14-23(36)16-25(15-21)51-34(43,44)31(38)39)46-30(48)20-6-10-27(37)26(13-20)33(40,41)42/h4-11,13-16,18,31H,2-3,12,17H2,1H3,(H,46,48)/t32-/m0/s1
InChIKeyQTYKHIGDLMMYJA-YTTGMZPUSA-N
MW749.03 g/mol
LogP8.52
Rot. Bonds14

About methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate

methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate (PubChem CID 58921447) has the molecular formula C34H26ClF9N2O5 and a molecular weight of 749.03 g/mol. Its IUPAC name is methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate
PubChem CID58921447
Molecular FormulaC34H26ClF9N2O5
Molecular Weight749.03 g/mol
Exact Mass748.14
IUPAC Namemethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C34H26ClF9N2O5/c1-49-29(47)3-2-12-50-24-8-4-19(5-9-24)17-32(28-11-7-22(35)18-45-28,21-14-23(36)16-25(15-21)51-34(43,44)31(38)39)46-30(48)20-6-10-27(37)26(13-20)33(40,41)42/h4-11,13-16,18,31H,2-3,12,17H2,1H3,(H,46,48)/t32-/m0/s1
InChIKeyQTYKHIGDLMMYJA-YTTGMZPUSA-N
XLogP8.52
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.03
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate (CID 58921447) is methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate is COC(=O)CCCOc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1.
What is the InChIKey of methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate?
The InChIKey is QTYKHIGDLMMYJA-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H26ClF9N2O5/c1-49-29(47)3-2-12-50-24-8-4-19(5-9-24)17-32(28-11-7-22(35)18-45-28,21-14-23(36)16-25(15-21)51-34(43,44)31(38)39)46-30(48)20-6-10-27(37)26(13-20)33(40,41)42/h4-11,13-16,18,31H,2-3,12,17H2,1H3,(H,46,48)/t32-/m0/s1.
What are the key properties of methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate?
methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate has a molecular weight of 749.03 g/mol, XLogP of 8.52, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]butanoate is sourced from PubChem (CID 58921447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).