tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde

C33H45F5N2O4 — CID 165017198

About tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde

tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde (PubChem CID 165017198) has the molecular formula C33H45F5N2O4 and a molecular weight of 629.73 g/mol. Its IUPAC name is tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde
• PubChem CID: 165017198
• Molecular Formula: C33H45F5N2O4
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.34
• IUPAC Name: tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(CCC(=O)c1ccc(F)cc1)NC(=O)OC(C)(C)C.CC1(C)CCC(c2ccc(F)cc2)=N1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C17H24FNO3.C12H14FN.C2HF3O.C2H6/c1-16(2,3)22-15(21)19-17(4,5)11-10-14(20)12-6-8-13(18)9-7-12;1-12(2)8-7-11(14-12)9-3-5-10(13)6-4-9;3-2(4,5)1-6;1-2/h6-9H,10-11H2,1-5H3,(H,19,21);3-6H,7-8H2,1-2H3;1H;1-2H3/i;;;1D
• InChIKey: KPMCTHXMLCZXPQ-PBJKEDEQSA-N
• XLogP: 9.05
• TPSA: 84.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde (CID 165017198) is tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde is CC(C)(CCC(=O)c1ccc(F)cc1)NC(=O)OC(C)(C)C.CC1(C)CCC(c2ccc(F)cc2)=N1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde?

The InChIKey is KPMCTHXMLCZXPQ-PBJKEDEQSA-N. The full InChI is InChI=1S/C17H24FNO3.C12H14FN.C2HF3O.C2H6/c1-16(2,3)22-15(21)19-17(4,5)11-10-14(20)12-6-8-13(18)9-7-12;1-12(2)8-7-11(14-12)9-3-5-10(13)6-4-9;3-2(4,5)1-6;1-2/h6-9H,10-11H2,1-5H3,(H,19,21);3-6H,7-8H2,1-2H3;1H;1-2H3/i;;;1D.

What are the key properties of tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde?

tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde has a molecular weight of 629.73 g/mol, XLogP of 9.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165017198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).