(4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide

C31H29F6N3O4 — CID 23806936

About (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23806936) has the molecular formula C31H29F6N3O4 and a molecular weight of 621.58 g/mol. Its IUPAC name is (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23806936
• Molecular Formula: C31H29F6N3O4
• Molecular Weight: 621.58 g/mol
• Exact Mass: 621.21
• IUPAC Name: (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C=CC[C@]1(C(=O)NNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
• InChI: InChI=1S/C31H29F6N3O4/c1-2-13-29(28(42)40-38-19-20-16-23(30(32,33)34)18-24(17-20)31(35,36)37)26(21-7-4-3-5-8-21)44-27(39-29)22-9-11-25(12-10-22)43-15-6-14-41/h2-5,7-12,16-18,26,38,41H,1,6,13-15,19H2,(H,40,42)/t26-,29-/m0/s1
• InChIKey: BIPBGWHWUPFANE-WNJJXGMVSA-N
• XLogP: 6.14
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.58
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23806936) is (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@]1(C(=O)NNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.

What is the InChIKey of (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is BIPBGWHWUPFANE-WNJJXGMVSA-N. The full InChI is InChI=1S/C31H29F6N3O4/c1-2-13-29(28(42)40-38-19-20-16-23(30(32,33)34)18-24(17-20)31(35,36)37)26(21-7-4-3-5-8-21)44-27(39-29)22-9-11-25(12-10-22)43-15-6-14-41/h2-5,7-12,16-18,26,38,41H,1,6,13-15,19H2,(H,40,42)/t26-,29-/m0/s1.

What are the key properties of (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 621.58 g/mol, XLogP of 6.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23806936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).