2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid

C22H14F2N4O3 — CID 175860756

IUPAC2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cn[nH]n2)cc1C(=O)Nc1cccc(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C22H14F2N4O3/c23-18-7-5-13(10-19(18)24)12-2-1-3-15(8-12)26-21(29)17-9-14(20-11-25-28-27-20)4-6-16(17)22(30)31/h1-11H,(H,26,29)(H,30,31)(H,25,27,28)
InChIKeyPRUWTTDMIXSIMM-UHFFFAOYSA-N
MW420.38 g/mol
LogP4.37
Rot. Bonds5

About 2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid

2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid (PubChem CID 175860756) has the molecular formula C22H14F2N4O3 and a molecular weight of 420.38 g/mol. Its IUPAC name is 2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid
PubChem CID175860756
Molecular FormulaC22H14F2N4O3
Molecular Weight420.38 g/mol
Exact Mass420.10
IUPAC Name2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cn[nH]n2)cc1C(=O)Nc1cccc(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C22H14F2N4O3/c23-18-7-5-13(10-19(18)24)12-2-1-3-15(8-12)26-21(29)17-9-14(20-11-25-28-27-20)4-6-16(17)22(30)31/h1-11H,(H,26,29)(H,30,31)(H,25,27,28)
InChIKeyPRUWTTDMIXSIMM-UHFFFAOYSA-N
XLogP4.37
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2H-triazol-4-yl)phenyl]carbamic acid
CID 69051190
2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide
CID 162443217
5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid
CID 22629828
3,4-difluoro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49034784
3-(cyclopropylsulfonylamino)-N-[3-(2H-triazol-4-yl)phenyl]benzamide
CID 146148800
2-benzamido-4-(3,4-difluorophenyl)benzoic acid
CID 67342195
N-(3,4-difluorophenyl)-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 66497927
3,4-difluoro-N-[3-(6-methoxypyridazin-3-yl)phenyl]benzamide
CID 7593494
2-fluoro-5-phenyl-N-[3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]benzamide
CID 59654813
2-[5-chloro-1,3-dioxo-6-(2H-triazol-4-yl)isoindol-2-yl]-4-(3,4-difluorophenyl)benzoic acid
CID 146486651
4-(3,4-difluorophenyl)-2-hydroxybenzoic acid
CID 53225879
4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide
CID 155903283

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid?
The IUPAC name of 2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid (CID 175860756) is 2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid.
What is the SMILES notation for 2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid?
The canonical SMILES for 2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid is O=C(O)c1ccc(-c2cn[nH]n2)cc1C(=O)Nc1cccc(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of 2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid?
The InChIKey is PRUWTTDMIXSIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N4O3/c23-18-7-5-13(10-19(18)24)12-2-1-3-15(8-12)26-21(29)17-9-14(20-11-25-28-27-20)4-6-16(17)22(30)31/h1-11H,(H,26,29)(H,30,31)(H,25,27,28).
What are the key properties of 2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid?
2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid has a molecular weight of 420.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid is sourced from PubChem (CID 175860756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).