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

C33H24ClF9N2O4 — CID 58921583

IUPAC4-[2-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccccc1C[C@](NC(=O)c1ccc(F)c(C(F)(F)F)c1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C33H24ClF9N2O4/c34-22-9-11-27(44-17-22)31(16-20-5-2-1-4-18(20)6-3-7-28(46)47,21-13-23(35)15-24(14-21)49-33(42,43)30(37)38)45-29(48)19-8-10-26(36)25(12-19)32(39,40)41/h1-2,4-5,8-15,17,30H,3,6-7,16H2,(H,45,48)(H,46,47)/t31-/m0/s1
InChIKeyGETSZLROVMALLJ-HKBQPEDESA-N
MW719.00 g/mol
LogP8.59
Rot. Bonds13

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

4-[2-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid (PubChem CID 58921583) has the molecular formula C33H24ClF9N2O4 and a molecular weight of 719.00 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid
PubChem CID58921583
Molecular FormulaC33H24ClF9N2O4
Molecular Weight719.00 g/mol
Exact Mass718.13
IUPAC Name4-[2-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccccc1C[C@](NC(=O)c1ccc(F)c(C(F)(F)F)c1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C33H24ClF9N2O4/c34-22-9-11-27(44-17-22)31(16-20-5-2-1-4-18(20)6-3-7-28(46)47,21-13-23(35)15-24(14-21)49-33(42,43)30(37)38)45-29(48)19-8-10-26(36)25(12-19)32(39,40)41/h1-2,4-5,8-15,17,30H,3,6-7,16H2,(H,45,48)(H,46,47)/t31-/m0/s1
InChIKeyGETSZLROVMALLJ-HKBQPEDESA-N
XLogP8.59
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.00
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 58920485
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CID 58921211
CID 71059999
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CID 71060079
CID 71060079
CID 77845614
CID 77845614
CID 155379152
CID 155379152
CID 10344512
CID 10344512
CID 11547729
CID 11547729
CID 11853063
CID 11853063
CID 16047201
CID 16047201
CID 16739907
CID 16739907

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid?
The IUPAC name of 4-[2-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid (CID 58921583) is 4-[2-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid is O=C(O)CCCc1ccccc1C[C@](NC(=O)c1ccc(F)c(C(F)(F)F)c1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 4-[2-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid?
The InChIKey is GETSZLROVMALLJ-HKBQPEDESA-N. The full InChI is InChI=1S/C33H24ClF9N2O4/c34-22-9-11-27(44-17-22)31(16-20-5-2-1-4-18(20)6-3-7-28(46)47,21-13-23(35)15-24(14-21)49-33(42,43)30(37)38)45-29(48)19-8-10-26(36)25(12-19)32(39,40)41/h1-2,4-5,8-15,17,30H,3,6-7,16H2,(H,45,48)(H,46,47)/t31-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid?
4-[2-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid has a molecular weight of 719.00 g/mol, XLogP of 8.59, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoic acid is sourced from PubChem (CID 58921583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).