4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid

C19H16F2N4O3 — CID 167448423

IUPAC4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnc3cc(C(=O)N4CCC(F)(F)CC4)ccc32)cc1
InChIInChI=1S/C19H16F2N4O3/c20-19(21)7-9-24(10-8-19)17(26)13-3-6-16-15(11-13)22-23-25(16)14-4-1-12(2-5-14)18(27)28/h1-6,11H,7-10H2,(H,27,28)
InChIKeyDLPJNLGMTXMTML-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.99
Rot. Bonds3

About 4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid

4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid (PubChem CID 167448423) has the molecular formula C19H16F2N4O3 and a molecular weight of 386.36 g/mol. Its IUPAC name is 4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid
PubChem CID167448423
Molecular FormulaC19H16F2N4O3
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnc3cc(C(=O)N4CCC(F)(F)CC4)ccc32)cc1
InChIInChI=1S/C19H16F2N4O3/c20-19(21)7-9-24(10-8-19)17(26)13-3-6-16-15(11-13)22-23-25(16)14-4-1-12(2-5-14)18(27)28/h1-6,11H,7-10H2,(H,27,28)
InChIKeyDLPJNLGMTXMTML-UHFFFAOYSA-N
XLogP2.99
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid (CID 167448423) is 4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nnc3cc(C(=O)N4CCC(F)(F)CC4)ccc32)cc1.
What is the InChIKey of 4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid?
The InChIKey is DLPJNLGMTXMTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O3/c20-19(21)7-9-24(10-8-19)17(26)13-3-6-16-15(11-13)22-23-25(16)14-4-1-12(2-5-14)18(27)28/h1-6,11H,7-10H2,(H,27,28).
What are the key properties of 4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid?
4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid has a molecular weight of 386.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,4-difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid is sourced from PubChem (CID 167448423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).