N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide

C43H57F3N6O6S — CID 144716206

About N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide

N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide (PubChem CID 144716206) has the molecular formula C43H57F3N6O6S and a molecular weight of 843.03 g/mol. Its IUPAC name is N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide.

Molecular Properties

• Compound Name: N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide
• PubChem CID: 144716206
• Molecular Formula: C43H57F3N6O6S
• Molecular Weight: 843.03 g/mol
• Exact Mass: 842.40
• IUPAC Name: N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide
• SMILES: CN(CCCCCC(=O)N1CCOCC1)C(=O)CC(S)C=O.O=CN(CC1CNCC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C28H31F3N4O2.C15H26N2O4S/c29-22-6-7-24(30)23(12-22)26-17-34(15-19-4-2-1-3-5-19)28(33-26)27(20-8-10-37-11-9-20)35(18-36)16-21-13-32-14-25(21)31;1-16(15(20)11-13(22)12-18)6-4-2-3-5-14(19)17-7-9-21-10-8-17/h1-7,12,17-18,20-21,25,27,32H,8-11,13-16H2;12-13,22H,2-11H2,1H3
• InChIKey: GKDQPPWMYOMEFW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 126.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.03
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide?

The IUPAC name of N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide (CID 144716206) is N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide.

What is the SMILES notation for N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide?

The canonical SMILES for N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide is CN(CCCCCC(=O)N1CCOCC1)C(=O)CC(S)C=O.O=CN(CC1CNCC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.

What is the InChIKey of N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide?

The InChIKey is GKDQPPWMYOMEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2.C15H26N2O4S/c29-22-6-7-24(30)23(12-22)26-17-34(15-19-4-2-1-3-5-19)28(33-26)27(20-8-10-37-11-9-20)35(18-36)16-21-13-32-14-25(21)31;1-16(15(20)11-13(22)12-18)6-4-2-3-5-14(19)17-7-9-21-10-8-17/h1-7,12,17-18,20-21,25,27,32H,8-11,13-16H2;12-13,22H,2-11H2,1H3.

What are the key properties of N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide?

N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide has a molecular weight of 843.03 g/mol, XLogP of 5.11, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]formamide;N-methyl-N-(6-morpholin-4-yl-6-oxohexyl)-4-oxo-3-sulfanylbutanamide is sourced from PubChem (CID 144716206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).