N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

C25H27F3N4O4 — CID 143555408

About N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 143555408) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
• PubChem CID: 143555408
• Molecular Formula: C25H27F3N4O4
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.20
• IUPAC Name: N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
• SMILES: O=C(NC[C@H]1CN(c2ccc(Nc3ccc(NC4CCCCC4)c(=O)cc3)c(F)c2)C(=O)O1)C(F)F
• InChI: InChI=1S/C25H27F3N4O4/c26-19-12-17(32-14-18(36-25(32)35)13-29-24(34)23(27)28)8-10-20(19)30-16-6-9-21(22(33)11-7-16)31-15-4-2-1-3-5-15/h6-12,15,18,23,30H,1-5,13-14H2,(H,29,34)(H,31,33)/t18-/m0/s1
• InChIKey: PFIPXNOJPCPKMF-SFHVURJKSA-N
• XLogP: 4.38
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The IUPAC name of N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (CID 143555408) is N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The canonical SMILES for N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is O=C(NC[C@H]1CN(c2ccc(Nc3ccc(NC4CCCCC4)c(=O)cc3)c(F)c2)C(=O)O1)C(F)F.

What is the InChIKey of N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The InChIKey is PFIPXNOJPCPKMF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c26-19-12-17(32-14-18(36-25(32)35)13-29-24(34)23(27)28)8-10-20(19)30-16-6-9-21(22(33)11-7-16)31-15-4-2-1-3-5-15/h6-12,15,18,23,30H,1-5,13-14H2,(H,29,34)(H,31,33)/t18-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 504.51 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 143555408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).