3-[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]propanoic acid

C32H22ClF9N2O4 — CID 58920577

IUPAC3-[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]propanoic acid
SMILESO=C(O)CCc1ccccc1C[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/C32H22ClF9N2O4/c33-21-7-9-26(43-16-21)30(15-19-4-2-1-3-17(19)6-10-27(45)46,20-12-22(34)14-23(13-20)48-32(41,42)29(36)37)44-28(47)18-5-8-25(35)24(11-18)31(38,39)40/h1-5,7-9,11-14,16,29H,6,10,15H2,(H,44,47)(H,45,46)/t30-/m0/s1
InChIKeyNIIPVWORAJDALZ-PMERELPUSA-N
MW704.97 g/mol
LogP8.20
Rot. Bonds12

About 3-[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]propanoic acid

3-[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]propanoic acid (PubChem CID 58920577) has the molecular formula C32H22ClF9N2O4 and a molecular weight of 704.97 g/mol. Its IUPAC name is 3-[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]propanoic acid.

Molecular Properties

Compound Name3-[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]propanoic acid
PubChem CID58920577
Molecular FormulaC32H22ClF9N2O4
Molecular Weight704.97 g/mol
Exact Mass704.11
IUPAC Name3-[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]propanoic acid
SMILESO=C(O)CCc1ccccc1C[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/C32H22ClF9N2O4/c33-21-7-9-26(43-16-21)30(15-19-4-2-1-3-17(19)6-10-27(45)46,20-12-22(34)14-23(13-20)48-32(41,42)29(36)37)44-28(47)18-5-8-25(35)24(11-18)31(38,39)40/h1-5,7-9,11-14,16,29H,6,10,15H2,(H,44,47)(H,45,46)/t30-/m0/s1
InChIKeyNIIPVWORAJDALZ-PMERELPUSA-N
XLogP8.20
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.97
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[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]propanoic acid?
The IUPAC name of 3-[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]propanoic acid (CID 58920577) is 3-[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]propanoic acid.
What is the SMILES notation for 3-[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]propanoic acid?
The canonical SMILES for 3-[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]propanoic acid is O=C(O)CCc1ccccc1C[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 3-[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]propanoic acid?
The InChIKey is NIIPVWORAJDALZ-PMERELPUSA-N. The full InChI is InChI=1S/C32H22ClF9N2O4/c33-21-7-9-26(43-16-21)30(15-19-4-2-1-3-17(19)6-10-27(45)46,20-12-22(34)14-23(13-20)48-32(41,42)29(36)37)44-28(47)18-5-8-25(35)24(11-18)31(38,39)40/h1-5,7-9,11-14,16,29H,6,10,15H2,(H,44,47)(H,45,46)/t30-/m0/s1.
What are the key properties of 3-[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]propanoic acid?
3-[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]propanoic acid has a molecular weight of 704.97 g/mol, XLogP of 8.20, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]propanoic acid is sourced from PubChem (CID 58920577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).