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

C25H26ClF4N3O4 — CID 174981688

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

5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide;hydrochloride (PubChem CID 174981688) has the molecular formula C25H26ClF4N3O4 and a molecular weight of 543.95 g/mol. Its IUPAC name is 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide;hydrochloride
• PubChem CID: 174981688
• Molecular Formula: C25H26ClF4N3O4
• Molecular Weight: 543.95 g/mol
• Exact Mass: 543.15
• IUPAC Name: 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide;hydrochloride
• SMILES: CC(N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N(C)Cc1ccc(F)cc1F.Cl
• InChI: InChI=1S/C25H25F4N3O4.ClH/c1-13(30)22-21(24(33)32(2)11-16-5-7-17(26)10-18(16)27)31-23(36-22)15-6-8-19(35-25(28)29)20(9-15)34-12-14-3-4-14;/h5-10,13-14,25H,3-4,11-12,30H2,1-2H3;1H
• InChIKey: ZZIPOWMCRPZGSA-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 90.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.95
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide;hydrochloride (CID 174981688) is 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide;hydrochloride.

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

The canonical SMILES for 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide;hydrochloride is CC(N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N(C)Cc1ccc(F)cc1F.Cl.

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

The InChIKey is ZZIPOWMCRPZGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O4.ClH/c1-13(30)22-21(24(33)32(2)11-16-5-7-17(26)10-18(16)27)31-23(36-22)15-6-8-19(35-25(28)29)20(9-15)34-12-14-3-4-14;/h5-10,13-14,25H,3-4,11-12,30H2,1-2H3;1H.

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

5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide;hydrochloride has a molecular weight of 543.95 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 174981688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).