3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid

C21H16F2N2O5 — CID 10431924

IUPAC3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid
SMILESCOc1cc(N(C(=O)c2cccnc2)c2cccc(C(=O)O)c2)ccc1OC(F)F
InChIInChI=1S/C21H16F2N2O5/c1-29-18-11-16(7-8-17(18)30-21(22)23)25(19(26)14-5-3-9-24-12-14)15-6-2-4-13(10-15)20(27)28/h2-12,21H,1H3,(H,27,28)
InChIKeyJFZFVKOMZXEAOE-UHFFFAOYSA-N
MW414.36 g/mol
LogP4.37
Rot. Bonds7

About 3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid

3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid (PubChem CID 10431924) has the molecular formula C21H16F2N2O5 and a molecular weight of 414.36 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid
PubChem CID10431924
Molecular FormulaC21H16F2N2O5
Molecular Weight414.36 g/mol
Exact Mass414.10
IUPAC Name3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid
SMILESCOc1cc(N(C(=O)c2cccnc2)c2cccc(C(=O)O)c2)ccc1OC(F)F
InChIInChI=1S/C21H16F2N2O5/c1-29-18-11-16(7-8-17(18)30-21(22)23)25(19(26)14-5-3-9-24-12-14)15-6-2-4-13(10-15)20(27)28/h2-12,21H,1H3,(H,27,28)
InChIKeyJFZFVKOMZXEAOE-UHFFFAOYSA-N
XLogP4.37
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid;4-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68523854
N-[2,3-bis(difluoromethoxy)phenyl]-N-phenylpyridine-3-carboxamide
CID 141089286
3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid
CID 68522894
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
CID 44603138
3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid
CID 10002090
3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68950967
1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone
CID 162260289
1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone
CID 59179208
[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 68572631
3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179214
1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-pyridin-3-ylurea
CID 24528610

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid (CID 10431924) is 3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid is COc1cc(N(C(=O)c2cccnc2)c2cccc(C(=O)O)c2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid?
The InChIKey is JFZFVKOMZXEAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O5/c1-29-18-11-16(7-8-17(18)30-21(22)23)25(19(26)14-5-3-9-24-12-14)15-6-2-4-13(10-15)20(27)28/h2-12,21H,1H3,(H,27,28).
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid?
3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid has a molecular weight of 414.36 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid is sourced from PubChem (CID 10431924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).