4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride

C25H26ClF2N3O6 — CID 175497754

About 4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride

4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride (PubChem CID 175497754) has the molecular formula C25H26ClF2N3O6 and a molecular weight of 537.95 g/mol. Its IUPAC name is 4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride
• PubChem CID: 175497754
• Molecular Formula: C25H26ClF2N3O6
• Molecular Weight: 537.95 g/mol
• Exact Mass: 537.15
• IUPAC Name: 4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride
• SMILES: CC(N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1CNC(=O)c1ccc(C(=O)O)cc1.Cl
• InChI: InChI=1S/C25H25F2N3O6.ClH/c1-13(28)21-18(11-29-22(31)15-4-6-16(7-5-15)24(32)33)30-23(36-21)17-8-9-19(35-25(26)27)20(10-17)34-12-14-2-3-14;/h4-10,13-14,25H,2-3,11-12,28H2,1H3,(H,29,31)(H,32,33);1H
• InChIKey: DHTDMKHUXNECCN-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 136.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.95
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride?

The IUPAC name of 4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride (CID 175497754) is 4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride is CC(N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1CNC(=O)c1ccc(C(=O)O)cc1.Cl.

What is the InChIKey of 4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride?

The InChIKey is DHTDMKHUXNECCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O6.ClH/c1-13(28)21-18(11-29-22(31)15-4-6-16(7-5-15)24(32)33)30-23(36-21)17-8-9-19(35-25(26)27)20(10-17)34-12-14-2-3-14;/h4-10,13-14,25H,2-3,11-12,28H2,1H3,(H,29,31)(H,32,33);1H.

What are the key properties of 4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride?

4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride has a molecular weight of 537.95 g/mol, XLogP of 4.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 175497754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).