4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid

C21H16ClF2N2O3+ — CID 138961768

IUPAC4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(-c2cc(Cl)ccc2C(F)F)c[nH+]1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15ClF2N2O3/c22-14-4-8-17(20(23)24)18(9-14)13-3-7-16(25-11-13)10-19(27)26-15-5-1-12(2-6-15)21(28)29/h1-9,11,20H,10H2,(H,26,27)(H,28,29)/p+1
InChIKeyWWMKULUQOZXOEL-UHFFFAOYSA-O
MW417.82 g/mol
LogP4.64
Rot. Bonds6

About 4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid

4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid (PubChem CID 138961768) has the molecular formula C21H16ClF2N2O3+ and a molecular weight of 417.82 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid
PubChem CID138961768
Molecular FormulaC21H16ClF2N2O3+
Molecular Weight417.82 g/mol
Exact Mass417.08
IUPAC Name4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(-c2cc(Cl)ccc2C(F)F)c[nH+]1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15ClF2N2O3/c22-14-4-8-17(20(23)24)18(9-14)13-3-7-16(25-11-13)10-19(27)26-15-5-1-12(2-6-15)21(28)29/h1-9,11,20H,10H2,(H,26,27)(H,28,29)/p+1
InChIKeyWWMKULUQOZXOEL-UHFFFAOYSA-O
XLogP4.64
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 134261848
CID 134261848
CID 90060491
CID 90060491
CID 90060514
CID 90060514
CID 134261841
CID 134261841
CID 134261847
CID 134261847
CID 134261907
CID 134261907
CID 134261928
CID 134261928
CID 134261948
CID 134261948
CID 134261966
CID 134261966
CID 134261987
CID 134261987
CID 134261992
CID 134261992
CID 134261998
CID 134261998

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid (CID 138961768) is 4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid is O=C(Cc1ccc(-c2cc(Cl)ccc2C(F)F)c[nH+]1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid?
The InChIKey is WWMKULUQOZXOEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H15ClF2N2O3/c22-14-4-8-17(20(23)24)18(9-14)13-3-7-16(25-11-13)10-19(27)26-15-5-1-12(2-6-15)21(28)29/h1-9,11,20H,10H2,(H,26,27)(H,28,29)/p+1.
What are the key properties of 4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid?
4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid has a molecular weight of 417.82 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[5-chloro-2-(difluoromethyl)phenyl]pyridin-1-ium-2-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 138961768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).