4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide

C20H29F3N2O2S — CID 89214947

IUPAC4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide
SMILESCC/C=C(NC(=O)C1C=CC(NS(=O)C(C)(C)C)=CC1)\C(C)=C/CC(F)(F)F
InChIInChI=1S/C20H29F3N2O2S/c1-6-7-17(14(2)12-13-20(21,22)23)24-18(26)15-8-10-16(11-9-15)25-28(27)19(3,4)5/h7-8,10-12,15,25H,6,9,13H2,1-5H3,(H,24,26)/b14-12-,17-7+
InChIKeyOLHHEMVOICOJAV-VAJBZXSPSA-N
MW418.53 g/mol
LogP4.81
Rot. Bonds7

About 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide

4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 89214947) has the molecular formula C20H29F3N2O2S and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID89214947
Molecular FormulaC20H29F3N2O2S
Molecular Weight418.53 g/mol
Exact Mass418.19
IUPAC Name4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide
SMILESCC/C=C(NC(=O)C1C=CC(NS(=O)C(C)(C)C)=CC1)\C(C)=C/CC(F)(F)F
InChIInChI=1S/C20H29F3N2O2S/c1-6-7-17(14(2)12-13-20(21,22)23)24-18(26)15-8-10-16(11-9-15)25-28(27)19(3,4)5/h7-8,10-12,15,25H,6,9,13H2,1-5H3,(H,24,26)/b14-12-,17-7+
InChIKeyOLHHEMVOICOJAV-VAJBZXSPSA-N
XLogP4.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide 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 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide (CID 89214947) is 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide is CC/C=C(NC(=O)C1C=CC(NS(=O)C(C)(C)C)=CC1)\C(C)=C/CC(F)(F)F.
What is the InChIKey of 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is OLHHEMVOICOJAV-VAJBZXSPSA-N. The full InChI is InChI=1S/C20H29F3N2O2S/c1-6-7-17(14(2)12-13-20(21,22)23)24-18(26)15-8-10-16(11-9-15)25-28(27)19(3,4)5/h7-8,10-12,15,25H,6,9,13H2,1-5H3,(H,24,26)/b14-12-,17-7+.
What are the key properties of 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide?
4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-3,5-dien-4-yl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 89214947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).