2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide

C27H39F3N4O2 — CID 46926833

IUPAC2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
SMILESCn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCCNC(C)(C)C)n1CC1CCC1
InChIInChI=1S/C27H39F3N4O2/c1-25(2,3)22-16-23(34(33(22)7)17-18-9-8-10-18)32-24(35)20-15-19(27(28,29)30)11-12-21(20)36-14-13-31-26(4,5)6/h11-12,15-16,18,31H,8-10,13-14,17H2,1-7H3/b32-23+
InChIKeyFADMYPOGMGYADU-AWSUPERCSA-N
MW508.63 g/mol
LogP5.45
Rot. Bonds7

About 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide

2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide (PubChem CID 46926833) has the molecular formula C27H39F3N4O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
PubChem CID46926833
Molecular FormulaC27H39F3N4O2
Molecular Weight508.63 g/mol
Exact Mass508.30
IUPAC Name2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
SMILESCn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCCNC(C)(C)C)n1CC1CCC1
InChIInChI=1S/C27H39F3N4O2/c1-25(2,3)22-16-23(34(33(22)7)17-18-9-8-10-18)32-24(35)20-15-19(27(28,29)30)11-12-21(20)36-14-13-31-26(4,5)6/h11-12,15-16,18,31H,8-10,13-14,17H2,1-7H3/b32-23+
InChIKeyFADMYPOGMGYADU-AWSUPERCSA-N
XLogP5.45
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide (CID 46926833) is 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide is Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCCNC(C)(C)C)n1CC1CCC1.
What is the InChIKey of 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?
The InChIKey is FADMYPOGMGYADU-AWSUPERCSA-N. The full InChI is InChI=1S/C27H39F3N4O2/c1-25(2,3)22-16-23(34(33(22)7)17-18-9-8-10-18)32-24(35)20-15-19(27(28,29)30)11-12-21(20)36-14-13-31-26(4,5)6/h11-12,15-16,18,31H,8-10,13-14,17H2,1-7H3/b32-23+.
What are the key properties of 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?
2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide has a molecular weight of 508.63 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46926833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).