N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide

C16H20F3N5O2 — CID 88583532

About N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide

N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide (PubChem CID 88583532) has the molecular formula C16H20F3N5O2 and a molecular weight of 371.36 g/mol. Its IUPAC name is N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 88583532
• Molecular Formula: C16H20F3N5O2
• Molecular Weight: 371.36 g/mol
• Exact Mass: 371.16
• IUPAC Name: N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1ccnc1C(=O)NC1=CC=C(F)C(C/N=C(/N)COCC(F)F)C1
• InChI: InChI=1S/C16H20F3N5O2/c1-24-5-4-21-15(24)16(25)23-11-2-3-12(17)10(6-11)7-22-14(20)9-26-8-13(18)19/h2-5,10,13H,6-9H2,1H3,(H2,20,22)(H,23,25)
• InChIKey: VWMQOHFRDOHQHI-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 94.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.36
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide (CID 88583532) is N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide is Cn1ccnc1C(=O)NC1=CC=C(F)C(C/N=C(/N)COCC(F)F)C1.

What is the InChIKey of N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is VWMQOHFRDOHQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O2/c1-24-5-4-21-15(24)16(25)23-11-2-3-12(17)10(6-11)7-22-14(20)9-26-8-13(18)19/h2-5,10,13H,6-9H2,1H3,(H2,20,22)(H,23,25).

What are the key properties of N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide?

N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 371.36 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 88583532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).