N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide

C23H22ClF2N5O5 — CID 146458618

About N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide

N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide (PubChem CID 146458618) has the molecular formula C23H22ClF2N5O5 and a molecular weight of 521.91 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide
• PubChem CID: 146458618
• Molecular Formula: C23H22ClF2N5O5
• Molecular Weight: 521.91 g/mol
• Exact Mass: 521.13
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide
• SMILES: CC1(O)CCCN(c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C23H22ClF2N5O5/c1-22(33)8-2-10-30(13-22)20-17(18-7-9-27-29-18)11-14(12-19(20)31(34)35)21(32)28-15-3-5-16(6-4-15)36-23(24,25)26/h3-7,9,11-12,33H,2,8,10,13H2,1H3,(H,27,29)(H,28,32)
• InChIKey: NVWQISOEDKPMLI-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 133.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.91
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide (CID 146458618) is N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide is CC1(O)CCCN(c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2[N+](=O)[O-])C1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide?

The InChIKey is NVWQISOEDKPMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O5/c1-22(33)8-2-10-30(13-22)20-17(18-7-9-27-29-18)11-14(12-19(20)31(34)35)21(32)28-15-3-5-16(6-4-15)36-23(24,25)26/h3-7,9,11-12,33H,2,8,10,13H2,1H3,(H,27,29)(H,28,32).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide has a molecular weight of 521.91 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitro-5-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 146458618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).