2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide

C19H21F5N6 — CID 155154615

About 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide

2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide (PubChem CID 155154615) has the molecular formula C19H21F5N6 and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide.

Molecular Properties

• Compound Name: 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide
• PubChem CID: 155154615
• Molecular Formula: C19H21F5N6
• Molecular Weight: 428.41 g/mol
• Exact Mass: 428.17
• IUPAC Name: 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide
• SMILES: C=N/C(Cn1c(N2CC[C@H](F)[C@H](N)C2)nc2cc(C(F)(F)F)ccc21)=N\C=C(/C)F
• InChI: InChI=1S/C19H21F5N6/c1-11(20)8-27-17(26-2)10-30-16-4-3-12(19(22,23)24)7-15(16)28-18(30)29-6-5-13(21)14(25)9-29/h3-4,7-8,13-14H,2,5-6,9-10,25H2,1H3/b11-8+,27-17-/t13-,14+/m0/s1
• InChIKey: QBVVRWAYRCOOFR-VEWVQFKDSA-N
• XLogP: 3.86
• TPSA: 71.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.41
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
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 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide?

The IUPAC name of 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide (CID 155154615) is 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide.

What is the SMILES notation for 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide?

The canonical SMILES for 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide is C=N/C(Cn1c(N2CC[C@H](F)[C@H](N)C2)nc2cc(C(F)(F)F)ccc21)=N\C=C(/C)F.

What is the InChIKey of 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide?

The InChIKey is QBVVRWAYRCOOFR-VEWVQFKDSA-N. The full InChI is InChI=1S/C19H21F5N6/c1-11(20)8-27-17(26-2)10-30-16-4-3-12(19(22,23)24)7-15(16)28-18(30)29-6-5-13(21)14(25)9-29/h3-4,7-8,13-14H,2,5-6,9-10,25H2,1H3/b11-8+,27-17-/t13-,14+/m0/s1.

What are the key properties of 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide?

2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide has a molecular weight of 428.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-N'-[(E)-2-fluoroprop-1-enyl]-N-methylideneethanimidamide is sourced from PubChem (CID 155154615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).