tert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate

C23H28F6N4O3 — CID 57436887

IUPACtert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H28F6N4O3/c1-21(2,3)36-20(35)30-13-7-5-4-6-8-19(34)31-15-9-11-16(12-10-15)33-18(23(27,28)29)14-17(32-33)22(24,25)26/h9-12,14H,4-8,13H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyOFYDILSOYICUQL-UHFFFAOYSA-N
MW522.49 g/mol
LogP6.32
Rot. Bonds9

About tert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate

tert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate (PubChem CID 57436887) has the molecular formula C23H28F6N4O3 and a molecular weight of 522.49 g/mol. Its IUPAC name is tert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate
PubChem CID57436887
Molecular FormulaC23H28F6N4O3
Molecular Weight522.49 g/mol
Exact Mass522.21
IUPAC Nametert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H28F6N4O3/c1-21(2,3)36-20(35)30-13-7-5-4-6-8-19(34)31-15-9-11-16(12-10-15)33-18(23(27,28)29)14-17(32-33)22(24,25)26/h9-12,14H,4-8,13H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyOFYDILSOYICUQL-UHFFFAOYSA-N
XLogP6.32
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 56.32
H-Bond Donors ≤ 52
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 tert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate (CID 57436887) is tert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate is CC(C)(C)OC(=O)NCCCCCCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate?
The InChIKey is OFYDILSOYICUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F6N4O3/c1-21(2,3)36-20(35)30-13-7-5-4-6-8-19(34)31-15-9-11-16(12-10-15)33-18(23(27,28)29)14-17(32-33)22(24,25)26/h9-12,14H,4-8,13H2,1-3H3,(H,30,35)(H,31,34).
What are the key properties of tert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate?
tert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate has a molecular weight of 522.49 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate is sourced from PubChem (CID 57436887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).