5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid

C31H22ClF7N2O3 — CID 153004619

IUPAC5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CNc2ccc(-c3ccc(F)c(C(F)(F)F)c3)c(Cl)c2)cn1
InChIInChI=1S/C31H22ClF7N2O3/c32-25-14-21(8-9-22(25)17-5-10-26(33)24(12-17)31(37,38)39)40-15-18-4-7-20(30(34,35)36)13-23(18)19-6-11-27(41-16-19)28(42)2-1-3-29(43)44/h4-14,16,40H,1-3,15H2,(H,43,44)
InChIKeyUYVKDDDQDKDSTF-UHFFFAOYSA-N
MW638.97 g/mol
LogP9.30
Rot. Bonds10

About 5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid

5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid (PubChem CID 153004619) has the molecular formula C31H22ClF7N2O3 and a molecular weight of 638.97 g/mol. Its IUPAC name is 5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
PubChem CID153004619
Molecular FormulaC31H22ClF7N2O3
Molecular Weight638.97 g/mol
Exact Mass638.12
IUPAC Name5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CNc2ccc(-c3ccc(F)c(C(F)(F)F)c3)c(Cl)c2)cn1
InChIInChI=1S/C31H22ClF7N2O3/c32-25-14-21(8-9-22(25)17-5-10-26(33)24(12-17)31(37,38)39)40-15-18-4-7-20(30(34,35)36)13-23(18)19-6-11-27(41-16-19)28(42)2-1-3-29(43)44/h4-14,16,40H,1-3,15H2,(H,43,44)
InChIKeyUYVKDDDQDKDSTF-UHFFFAOYSA-N
XLogP9.30
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.97
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?
The IUPAC name of 5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid (CID 153004619) is 5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid is O=C(O)CCCC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CNc2ccc(-c3ccc(F)c(C(F)(F)F)c3)c(Cl)c2)cn1.
What is the InChIKey of 5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?
The InChIKey is UYVKDDDQDKDSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClF7N2O3/c32-25-14-21(8-9-22(25)17-5-10-26(33)24(12-17)31(37,38)39)40-15-18-4-7-20(30(34,35)36)13-23(18)19-6-11-27(41-16-19)28(42)2-1-3-29(43)44/h4-14,16,40H,1-3,15H2,(H,43,44).
What are the key properties of 5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?
5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid has a molecular weight of 638.97 g/mol, XLogP of 9.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid is sourced from PubChem (CID 153004619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).