N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride

C30H34ClF2N3O3 — CID 21086636

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride (PubChem CID 21086636) has the molecular formula C30H34ClF2N3O3 and a molecular weight of 558.07 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride
• PubChem CID: 21086636
• Molecular Formula: C30H34ClF2N3O3
• Molecular Weight: 558.07 g/mol
• Exact Mass: 557.23
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride
• SMILES: CCCc1nc2cc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)ccc2o1.Cl
• InChI: InChI=1S/C30H33F2N3O3.ClH/c1-3-6-29-34-26-15-22(9-10-28(26)38-29)30(37)35-25(14-21-12-23(31)16-24(32)13-21)27(36)18-33-17-20-8-5-7-19(4-2)11-20;/h5,7-13,15-16,25,27,33,36H,3-4,6,14,17-18H2,1-2H3,(H,35,37);1H/t25-,27+;/m0./s1
• InChIKey: UPAFRIXHMQOMPS-JDAAGFJYSA-N
• XLogP: 5.53
• TPSA: 87.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.07
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride (CID 21086636) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride is CCCc1nc2cc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)ccc2o1.Cl.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride?

The InChIKey is UPAFRIXHMQOMPS-JDAAGFJYSA-N. The full InChI is InChI=1S/C30H33F2N3O3.ClH/c1-3-6-29-34-26-15-22(9-10-28(26)38-29)30(37)35-25(14-21-12-23(31)16-24(32)13-21)27(36)18-33-17-20-8-5-7-19(4-2)11-20;/h5,7-13,15-16,25,27,33,36H,3-4,6,14,17-18H2,1-2H3,(H,35,37);1H/t25-,27+;/m0./s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride has a molecular weight of 558.07 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 21086636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).