N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride

C26H29ClF3N3O5 — CID 175163922

About N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride

N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride (PubChem CID 175163922) has the molecular formula C26H29ClF3N3O5 and a molecular weight of 555.98 g/mol. Its IUPAC name is N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride
• PubChem CID: 175163922
• Molecular Formula: C26H29ClF3N3O5
• Molecular Weight: 555.98 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride
• SMILES: CCOc1ccc(C(=O)NCc2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2C(C)N)c(F)c1.Cl
• InChI: InChI=1S/C26H28F3N3O5.ClH/c1-3-34-17-7-8-18(19(27)11-17)24(33)31-12-20-23(14(2)30)37-25(32-20)16-6-9-21(36-26(28)29)22(10-16)35-13-15-4-5-15;/h6-11,14-15,26H,3-5,12-13,30H2,1-2H3,(H,31,33);1H
• InChIKey: NWDCIFDJOCHHPS-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 108.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.98
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride?

The IUPAC name of N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride (CID 175163922) is N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride.

What is the SMILES notation for N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride?

The canonical SMILES for N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride is CCOc1ccc(C(=O)NCc2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2C(C)N)c(F)c1.Cl.

What is the InChIKey of N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride?

The InChIKey is NWDCIFDJOCHHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O5.ClH/c1-3-34-17-7-8-18(19(27)11-17)24(33)31-12-20-23(14(2)30)37-25(32-20)16-6-9-21(36-26(28)29)22(10-16)35-13-15-4-5-15;/h6-11,14-15,26H,3-5,12-13,30H2,1-2H3,(H,31,33);1H.

What are the key properties of N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride?

N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride has a molecular weight of 555.98 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-4-ethoxy-2-fluorobenzamide;hydrochloride is sourced from PubChem (CID 175163922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).