tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate

C29H34F3N5O6 — CID 90155834

About tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate

tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate (PubChem CID 90155834) has the molecular formula C29H34F3N5O6 and a molecular weight of 605.61 g/mol. Its IUPAC name is tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate
• PubChem CID: 90155834
• Molecular Formula: C29H34F3N5O6
• Molecular Weight: 605.61 g/mol
• Exact Mass: 605.25
• IUPAC Name: tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate
• SMILES: COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(OC3CN(C(=O)OC(C)(C)C)C3)nn2-c2ccccc2)c1
• InChI: InChI=1S/C29H34F3N5O6/c1-18-24(34-26(38)33-14-20-13-19(17-40-5)11-12-23(20)42-29(30,31)32)37(21-9-7-6-8-10-21)35-25(18)41-22-15-36(16-22)27(39)43-28(2,3)4/h6-13,22H,14-17H2,1-5H3,(H2,33,34,38)
• InChIKey: CPWLKNFKPXNMSD-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 116.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.61
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate (CID 90155834) is tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate is COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(OC3CN(C(=O)OC(C)(C)C)C3)nn2-c2ccccc2)c1.

What is the InChIKey of tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate?

The InChIKey is CPWLKNFKPXNMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O6/c1-18-24(34-26(38)33-14-20-13-19(17-40-5)11-12-23(20)42-29(30,31)32)37(21-9-7-6-8-10-21)35-25(18)41-22-15-36(16-22)27(39)43-28(2,3)4/h6-13,22H,14-17H2,1-5H3,(H2,33,34,38).

What are the key properties of tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate?

tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate has a molecular weight of 605.61 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 90155834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).