N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide

C24H23F2N5O4 — CID 87074763

About N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide

N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide (PubChem CID 87074763) has the molecular formula C24H23F2N5O4 and a molecular weight of 483.48 g/mol. Its IUPAC name is N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide.

Molecular Properties

• Compound Name: N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide
• PubChem CID: 87074763
• Molecular Formula: C24H23F2N5O4
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.17
• IUPAC Name: N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide
• SMILES: CCC(N)(C(F)F)C(NC(=O)c1ccc(C#CC#Cc2ccc(NC(N)=O)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C24H23F2N5O4/c1-2-24(28,22(25)26)19(21(33)31-35)30-20(32)17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(14-10-16)29-23(27)34/h7-14,19,22,35H,2,28H2,1H3,(H,30,32)(H,31,33)(H3,27,29,34)
• InChIKey: LLFVORQTBNTAKV-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 159.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide?

The IUPAC name of N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide (CID 87074763) is N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide.

What is the SMILES notation for N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide?

The canonical SMILES for N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide is CCC(N)(C(F)F)C(NC(=O)c1ccc(C#CC#Cc2ccc(NC(N)=O)cc2)cc1)C(=O)NO.

What is the InChIKey of N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide?

The InChIKey is LLFVORQTBNTAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O4/c1-2-24(28,22(25)26)19(21(33)31-35)30-20(32)17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(14-10-16)29-23(27)34/h7-14,19,22,35H,2,28H2,1H3,(H,30,32)(H,31,33)(H3,27,29,34).

What are the key properties of N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide?

N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 483.48 g/mol, XLogP of 1.56, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 87074763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).