N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide

C31H41F3N6O3S — CID 134584068

About N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide (PubChem CID 134584068) has the molecular formula C31H41F3N6O3S and a molecular weight of 634.77 g/mol. Its IUPAC name is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide
• PubChem CID: 134584068
• Molecular Formula: C31H41F3N6O3S
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.29
• IUPAC Name: N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide
• SMILES: CC(C)(C)CN1CCN(Cc2ccc(N(Cc3ccc(C(=O)NNC(=O)C(F)F)cc3F)C(=O)N3CCSCC3)cc2)CC1
• InChI: InChI=1S/C31H41F3N6O3S/c1-31(2,3)21-38-12-10-37(11-13-38)19-22-4-8-25(9-5-22)40(30(43)39-14-16-44-17-15-39)20-24-7-6-23(18-26(24)32)28(41)35-36-29(42)27(33)34/h4-9,18,27H,10-17,19-21H2,1-3H3,(H,35,41)(H,36,42)
• InChIKey: GPUHYAAINUASKK-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide?

The IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide (CID 134584068) is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide.

What is the SMILES notation for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide?

The canonical SMILES for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide is CC(C)(C)CN1CCN(Cc2ccc(N(Cc3ccc(C(=O)NNC(=O)C(F)F)cc3F)C(=O)N3CCSCC3)cc2)CC1.

What is the InChIKey of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide?

The InChIKey is GPUHYAAINUASKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N6O3S/c1-31(2,3)21-38-12-10-37(11-13-38)19-22-4-8-25(9-5-22)40(30(43)39-14-16-44-17-15-39)20-24-7-6-23(18-26(24)32)28(41)35-36-29(42)27(33)34/h4-9,18,27H,10-17,19-21H2,1-3H3,(H,35,41)(H,36,42).

What are the key properties of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide?

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide has a molecular weight of 634.77 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 134584068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).