5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride

C24H24Cl3F2N3O4 — CID 174981696

About 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride

5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride (PubChem CID 174981696) has the molecular formula C24H24Cl3F2N3O4 and a molecular weight of 562.83 g/mol. Its IUPAC name is 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride
• PubChem CID: 174981696
• Molecular Formula: C24H24Cl3F2N3O4
• Molecular Weight: 562.83 g/mol
• Exact Mass: 561.08
• IUPAC Name: 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride
• SMILES: CC(N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1c(Cl)cccc1Cl.Cl
• InChI: InChI=1S/C24H23Cl2F2N3O4.ClH/c1-12(29)21-20(22(32)30-10-15-16(25)3-2-4-17(15)26)31-23(35-21)14-7-8-18(34-24(27)28)19(9-14)33-11-13-5-6-13;/h2-4,7-9,12-13,24H,5-6,10-11,29H2,1H3,(H,30,32);1H
• InChIKey: QCRNVFUHRRGBRW-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 99.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.83
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride?

The IUPAC name of 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride (CID 174981696) is 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride.

What is the SMILES notation for 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride?

The canonical SMILES for 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride is CC(N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1c(Cl)cccc1Cl.Cl.

What is the InChIKey of 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride?

The InChIKey is QCRNVFUHRRGBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F2N3O4.ClH/c1-12(29)21-20(22(32)30-10-15-16(25)3-2-4-17(15)26)31-23(35-21)14-7-8-18(34-24(27)28)19(9-14)33-11-13-5-6-13;/h2-4,7-9,12-13,24H,5-6,10-11,29H2,1H3,(H,30,32);1H.

What are the key properties of 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride?

5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride has a molecular weight of 562.83 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 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-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 174981696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).