tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate

C30H30Cl2F3N3O4 — CID 91353368

About tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate

tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate (PubChem CID 91353368) has the molecular formula C30H30Cl2F3N3O4 and a molecular weight of 624.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate
• PubChem CID: 91353368
• Molecular Formula: C30H30Cl2F3N3O4
• Molecular Weight: 624.49 g/mol
• Exact Mass: 623.16
• IUPAC Name: tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate
• SMILES: CN(CCCNC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)c2ccccc12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H30Cl2F3N3O4/c1-28(2,3)41-27(40)38(4)13-7-12-36-26(39)24-11-10-23(21-8-5-6-9-22(21)24)25-17-29(42-37-25,30(33,34)35)18-14-19(31)16-20(32)15-18/h5-6,8-11,14-17,37H,7,12-13H2,1-4H3,(H,36,39)
• InChIKey: PHIYNPYCBWYCRX-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.49
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate (CID 91353368) is tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate is CN(CCCNC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)c2ccccc12)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate?

The InChIKey is PHIYNPYCBWYCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2F3N3O4/c1-28(2,3)41-27(40)38(4)13-7-12-36-26(39)24-11-10-23(21-8-5-6-9-22(21)24)25-17-29(42-37-25,30(33,34)35)18-14-19(31)16-20(32)15-18/h5-6,8-11,14-17,37H,7,12-13H2,1-4H3,(H,36,39).

What are the key properties of tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate?

tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate has a molecular weight of 624.49 g/mol, XLogP of 7.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 91353368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).