N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide

C27H25F2N5O3 — CID 68672122

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide (PubChem CID 68672122) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide
• PubChem CID: 68672122
• Molecular Formula: C27H25F2N5O3
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.19
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide
• SMILES: O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(CN2CCCCC2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H25F2N5O3/c28-20-11-19(12-21(29)15-20)10-17-5-7-24-23(13-17)26(32-31-24)30-27(35)22-6-4-18(14-25(22)34(36)37)16-33-8-2-1-3-9-33/h4-7,11-15H,1-3,8-10,16H2,(H2,30,31,32,35)
• InChIKey: RBAZPORIUOZSNO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 104.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide (CID 68672122) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide.

What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide is O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(CN2CCCCC2)cc1[N+](=O)[O-].

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide?

The InChIKey is RBAZPORIUOZSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c28-20-11-19(12-21(29)15-20)10-17-5-7-24-23(13-17)26(32-31-24)30-27(35)22-6-4-18(14-25(22)34(36)37)16-33-8-2-1-3-9-33/h4-7,11-15H,1-3,8-10,16H2,(H2,30,31,32,35).

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide?

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide has a molecular weight of 505.53 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide is sourced from PubChem (CID 68672122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).