5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride

C29H33ClF4N4O6 — CID 174981383

About 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride

5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride (PubChem CID 174981383) has the molecular formula C29H33ClF4N4O6 and a molecular weight of 645.05 g/mol. Its IUPAC name is 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride
• PubChem CID: 174981383
• Molecular Formula: C29H33ClF4N4O6
• Molecular Weight: 645.05 g/mol
• Exact Mass: 644.20
• IUPAC Name: 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride
• SMILES: CC(N)c1oc(-c2ccc(OC(F)F)c(OC(CCCC=O)C3COCCN3)c2)nc1C(=O)NCc1ccc(F)cc1F.Cl
• InChI: InChI=1S/C29H32F4N4O6.ClH/c1-16(34)26-25(27(39)36-14-18-5-7-19(30)13-20(18)31)37-28(43-26)17-6-8-23(42-29(32)33)24(12-17)41-22(4-2-3-10-38)21-15-40-11-9-35-21;/h5-8,10,12-13,16,21-22,29,35H,2-4,9,11,14-15,34H2,1H3,(H,36,39);1H
• InChIKey: QQUHYELBAFQWNI-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 137.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.05
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride?

The IUPAC name of 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride (CID 174981383) is 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride.

What is the SMILES notation for 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride?

The canonical SMILES for 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride is CC(N)c1oc(-c2ccc(OC(F)F)c(OC(CCCC=O)C3COCCN3)c2)nc1C(=O)NCc1ccc(F)cc1F.Cl.

What is the InChIKey of 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride?

The InChIKey is QQUHYELBAFQWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O6.ClH/c1-16(34)26-25(27(39)36-14-18-5-7-19(30)13-20(18)31)37-28(43-26)17-6-8-23(42-29(32)33)24(12-17)41-22(4-2-3-10-38)21-15-40-11-9-35-21;/h5-8,10,12-13,16,21-22,29,35H,2-4,9,11,14-15,34H2,1H3,(H,36,39);1H.

What are the key properties of 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride?

5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride has a molecular weight of 645.05 g/mol, XLogP of 4.70, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 174981383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).