N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C30H27ClN4O4 — CID 171683657

About N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 171683657) has the molecular formula C30H27ClN4O4 and a molecular weight of 543.02 g/mol. Its IUPAC name is N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 171683657
• Molecular Formula: C30H27ClN4O4
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.17
• IUPAC Name: N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(Nc1ccc(C2CCN(C(=O)c3ccc(-n4cccn4)cc3Cl)CC2)cc1)C1COc2ccccc2O1
• InChI: InChI=1S/C30H27ClN4O4/c31-25-18-23(35-15-3-14-32-35)10-11-24(25)30(37)34-16-12-21(13-17-34)20-6-8-22(9-7-20)33-29(36)28-19-38-26-4-1-2-5-27(26)39-28/h1-11,14-15,18,21,28H,12-13,16-17,19H2,(H,33,36)
• InChIKey: UMLNCXXSKJXELS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 171683657) is N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccc(C2CCN(C(=O)c3ccc(-n4cccn4)cc3Cl)CC2)cc1)C1COc2ccccc2O1.

What is the InChIKey of N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is UMLNCXXSKJXELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O4/c31-25-18-23(35-15-3-14-32-35)10-11-24(25)30(37)34-16-12-21(13-17-34)20-6-8-22(9-7-20)33-29(36)28-19-38-26-4-1-2-5-27(26)39-28/h1-11,14-15,18,21,28H,12-13,16-17,19H2,(H,33,36).

What are the key properties of N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 543.02 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)piperidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 171683657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).