5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide

C18H29F3N2O2S — CID 89215014

IUPAC5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide
SMILESC=C/C=C(NC(=O)CCCCNS(=O)C(C)(C)C)\C(C)=C/CC(F)(F)F
InChIInChI=1S/C18H29F3N2O2S/c1-6-9-15(14(2)11-12-18(19,20)21)23-16(24)10-7-8-13-22-26(25)17(3,4)5/h6,9,11,22H,1,7-8,10,12-13H2,2-5H3,(H,23,24)/b14-11-,15-9+
InChIKeyFBWVMHVHWRMENV-UFRGALIOSA-N
MW394.50 g/mol
LogP4.29
Rot. Bonds10

About 5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide

5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide (PubChem CID 89215014) has the molecular formula C18H29F3N2O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide.

Molecular Properties

Compound Name5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide
PubChem CID89215014
Molecular FormulaC18H29F3N2O2S
Molecular Weight394.50 g/mol
Exact Mass394.19
IUPAC Name5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide
SMILESC=C/C=C(NC(=O)CCCCNS(=O)C(C)(C)C)\C(C)=C/CC(F)(F)F
InChIInChI=1S/C18H29F3N2O2S/c1-6-9-15(14(2)11-12-18(19,20)21)23-16(24)10-7-8-13-22-26(25)17(3,4)5/h6,9,11,22H,1,7-8,10,12-13H2,2-5H3,(H,23,24)/b14-11-,15-9+
InChIKeyFBWVMHVHWRMENV-UFRGALIOSA-N
XLogP4.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(tert-butylsulfinylamino)-N-(5-fluorocyclohexa-1,3-dien-1-yl)pentanamide
CID 70892486
5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide
CID 71040280
5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide
CID 71040361
5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide
CID 71040417
N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 89074094
4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide
CID 89153846
(E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide
CID 89154089
5-(tert-butylsulfonylamino)-N-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]pentanamide
CID 89214763
5-(propan-2-ylsulfonylamino)-N-[(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-yl]pentanamide
CID 89214862
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
5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide
CID 162554353

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide?
The IUPAC name of 5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide (CID 89215014) is 5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide.
What is the SMILES notation for 5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide?
The canonical SMILES for 5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide is C=C/C=C(NC(=O)CCCCNS(=O)C(C)(C)C)\C(C)=C/CC(F)(F)F.
What is the InChIKey of 5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide?
The InChIKey is FBWVMHVHWRMENV-UFRGALIOSA-N. The full InChI is InChI=1S/C18H29F3N2O2S/c1-6-9-15(14(2)11-12-18(19,20)21)23-16(24)10-7-8-13-22-26(25)17(3,4)5/h6,9,11,22H,1,7-8,10,12-13H2,2-5H3,(H,23,24)/b14-11-,15-9+.
What are the key properties of 5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide?
5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide has a molecular weight of 394.50 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide is sourced from PubChem (CID 89215014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).