2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid

C29H20ClF5N2O4 — CID 58920021

IUPAC2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid
SMILESO=C(O)COc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C29H20ClF5N2O4/c30-20-7-9-25(36-15-20)28(14-17-4-2-1-3-5-17,19-11-21(31)13-22(12-19)41-16-26(38)39)37-27(40)18-6-8-24(32)23(10-18)29(33,34)35/h1-13,15H,14,16H2,(H,37,40)(H,38,39)/t28-/m0/s1
InChIKeyHTNYHVCIDQSXNU-NDEPHWFRSA-N
MW590.93 g/mol
LogP6.41
Rot. Bonds9

About 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid

2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid (PubChem CID 58920021) has the molecular formula C29H20ClF5N2O4 and a molecular weight of 590.93 g/mol. Its IUPAC name is 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid
PubChem CID58920021
Molecular FormulaC29H20ClF5N2O4
Molecular Weight590.93 g/mol
Exact Mass590.10
IUPAC Name2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid
SMILESO=C(O)COc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C29H20ClF5N2O4/c30-20-7-9-25(36-15-20)28(14-17-4-2-1-3-5-17,19-11-21(31)13-22(12-19)41-16-26(38)39)37-27(40)18-6-8-24(32)23(10-18)29(33,34)35/h1-13,15H,14,16H2,(H,37,40)(H,38,39)/t28-/m0/s1
InChIKeyHTNYHVCIDQSXNU-NDEPHWFRSA-N
XLogP6.41
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.93
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid?
The IUPAC name of 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid (CID 58920021) is 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid is O=C(O)COc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid?
The InChIKey is HTNYHVCIDQSXNU-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H20ClF5N2O4/c30-20-7-9-25(36-15-20)28(14-17-4-2-1-3-5-17,19-11-21(31)13-22(12-19)41-16-26(38)39)37-27(40)18-6-8-24(32)23(10-18)29(33,34)35/h1-13,15H,14,16H2,(H,37,40)(H,38,39)/t28-/m0/s1.
What are the key properties of 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid?
2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid has a molecular weight of 590.93 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid is sourced from PubChem (CID 58920021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).