N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide

C19H23BF2N4O3 — CID 157352144

About N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide

N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide (PubChem CID 157352144) has the molecular formula C19H23BF2N4O3 and a molecular weight of 404.23 g/mol. Its IUPAC name is N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide
• PubChem CID: 157352144
• Molecular Formula: C19H23BF2N4O3
• Molecular Weight: 404.23 g/mol
• Exact Mass: 404.18
• IUPAC Name: N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide
• SMILES: CC1CCN(C(=O)NCC(C)(F)F)CC1C1=CB(O)Oc2cnc3[nH]ccc3c21
• InChI: InChI=1S/C19H23BF2N4O3/c1-11-4-6-26(18(27)25-10-19(2,21)22)9-14(11)13-7-20(28)29-15-8-24-17-12(16(13)15)3-5-23-17/h3,5,7-8,11,14,28H,4,6,9-10H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: YUJMAVFCUBSYBE-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.23
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide?

The IUPAC name of N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide (CID 157352144) is N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide.

What is the SMILES notation for N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide?

The canonical SMILES for N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide is CC1CCN(C(=O)NCC(C)(F)F)CC1C1=CB(O)Oc2cnc3[nH]ccc3c21.

What is the InChIKey of N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide?

The InChIKey is YUJMAVFCUBSYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BF2N4O3/c1-11-4-6-26(18(27)25-10-19(2,21)22)9-14(11)13-7-20(28)29-15-8-24-17-12(16(13)15)3-5-23-17/h3,5,7-8,11,14,28H,4,6,9-10H2,1-2H3,(H,23,24)(H,25,27).

What are the key properties of N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide?

N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide has a molecular weight of 404.23 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide is sourced from PubChem (CID 157352144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).