tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate

C24H32F5N3O4 — CID 174754040

IUPACtert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate
SMILESCN1CCN(c2ccc(C(=O)OOC(C)(C)C)c(N(C(=O)C(F)(F)F)C3CCC(F)(F)CC3)c2)CC1
InChIInChI=1S/C24H32F5N3O4/c1-22(2,3)36-35-20(33)18-6-5-17(31-13-11-30(4)12-14-31)15-19(18)32(21(34)24(27,28)29)16-7-9-23(25,26)10-8-16/h5-6,15-16H,7-14H2,1-4H3
InChIKeySYQSQOSQGLILTC-UHFFFAOYSA-N
MW521.53 g/mol
LogP4.80
Rot. Bonds5

About tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate

tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate (PubChem CID 174754040) has the molecular formula C24H32F5N3O4 and a molecular weight of 521.53 g/mol. Its IUPAC name is tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate
PubChem CID174754040
Molecular FormulaC24H32F5N3O4
Molecular Weight521.53 g/mol
Exact Mass521.23
IUPAC Nametert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate
SMILESCN1CCN(c2ccc(C(=O)OOC(C)(C)C)c(N(C(=O)C(F)(F)F)C3CCC(F)(F)CC3)c2)CC1
InChIInChI=1S/C24H32F5N3O4/c1-22(2,3)36-35-20(33)18-6-5-17(31-13-11-30(4)12-14-31)15-19(18)32(21(34)24(27,28)29)16-7-9-23(25,26)10-8-16/h5-6,15-16H,7-14H2,1-4H3
InChIKeySYQSQOSQGLILTC-UHFFFAOYSA-N
XLogP4.80
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate?
The IUPAC name of tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate (CID 174754040) is tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate.
What is the SMILES notation for tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate?
The canonical SMILES for tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate is CN1CCN(c2ccc(C(=O)OOC(C)(C)C)c(N(C(=O)C(F)(F)F)C3CCC(F)(F)CC3)c2)CC1.
What is the InChIKey of tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate?
The InChIKey is SYQSQOSQGLILTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F5N3O4/c1-22(2,3)36-35-20(33)18-6-5-17(31-13-11-30(4)12-14-31)15-19(18)32(21(34)24(27,28)29)16-7-9-23(25,26)10-8-16/h5-6,15-16H,7-14H2,1-4H3.
What are the key properties of tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate?
tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate has a molecular weight of 521.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate is sourced from PubChem (CID 174754040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).