1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C22H37F3N4O — CID 91297452

About 1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 91297452) has the molecular formula C22H37F3N4O and a molecular weight of 430.56 g/mol. Its IUPAC name is 1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
• PubChem CID: 91297452
• Molecular Formula: C22H37F3N4O
• Molecular Weight: 430.56 g/mol
• Exact Mass: 430.29
• IUPAC Name: 1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
• SMILES: CCC(NCC(=O)N1CC(F)CC1C#N)C(C)(C)CCNCC1CCC(F)(F)CC1
• InChI: InChI=1S/C22H37F3N4O/c1-4-19(28-14-20(30)29-15-17(23)11-18(29)12-26)21(2,3)9-10-27-13-16-5-7-22(24,25)8-6-16/h16-19,27-28H,4-11,13-15H2,1-3H3
• InChIKey: ATGUOQZAUAPURL-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 68.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.56
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?

The IUPAC name of 1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 91297452) is 1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

What is the SMILES notation for 1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?

The canonical SMILES for 1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is CCC(NCC(=O)N1CC(F)CC1C#N)C(C)(C)CCNCC1CCC(F)(F)CC1.

What is the InChIKey of 1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?

The InChIKey is ATGUOQZAUAPURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3N4O/c1-4-19(28-14-20(30)29-15-17(23)11-18(29)12-26)21(2,3)9-10-27-13-16-5-7-22(24,25)8-6-16/h16-19,27-28H,4-11,13-15H2,1-3H3.

What are the key properties of 1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?

1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 430.56 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[6-[(4,4-difluorocyclohexyl)methylamino]-4,4-dimethylhexan-3-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 91297452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).