benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate

C30H27F5N4O4 — CID 162565692

About benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate

benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 162565692) has the molecular formula C30H27F5N4O4 and a molecular weight of 602.56 g/mol. Its IUPAC name is benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate
• PubChem CID: 162565692
• Molecular Formula: C30H27F5N4O4
• Molecular Weight: 602.56 g/mol
• Exact Mass: 602.20
• IUPAC Name: benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate
• SMILES: CC(C(=O)OCc1ccccc1)N(C(=O)c1ccc(C(F)(F)F)cc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C30H27F5N4O4/c1-19(28(41)43-15-21-6-4-3-5-7-21)39(27(40)22-8-10-23(11-9-22)30(33,34)35)20(2)29(42,16-38-18-36-17-37-38)25-13-12-24(31)14-26(25)32/h3-14,17-20,42H,15-16H2,1-2H3/t19?,20-,29-/m1/s1
• InChIKey: MANJIIIOXOIPPF-MZEACWOJSA-N
• XLogP: 5.13
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate?

The IUPAC name of benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate (CID 162565692) is benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate.

What is the SMILES notation for benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate?

The canonical SMILES for benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate is CC(C(=O)OCc1ccccc1)N(C(=O)c1ccc(C(F)(F)F)cc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate?

The InChIKey is MANJIIIOXOIPPF-MZEACWOJSA-N. The full InChI is InChI=1S/C30H27F5N4O4/c1-19(28(41)43-15-21-6-4-3-5-7-21)39(27(40)22-8-10-23(11-9-22)30(33,34)35)20(2)29(42,16-38-18-36-17-37-38)25-13-12-24(31)14-26(25)32/h3-14,17-20,42H,15-16H2,1-2H3/t19?,20-,29-/m1/s1.

What are the key properties of benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate?

benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 602.56 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[4-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 162565692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).