N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide

C17H29F3N2O2S — CID 89074094

IUPACN-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide
SMILESC=C/C(=C\CC(C)CNC(=O)CCCCNS(=O)C(C)C)C(F)(F)F
InChIInChI=1S/C17H29F3N2O2S/c1-5-15(17(18,19)20)10-9-14(4)12-21-16(23)8-6-7-11-22-25(24)13(2)3/h5,10,13-14,22H,1,6-9,11-12H2,2-4H3,(H,21,23)/b15-10+
InChIKeyNCDIJHNCJVJKOC-XNTDXEJSSA-N
MW382.49 g/mol
LogP3.64
Rot. Bonds12

About N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide

N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide (PubChem CID 89074094) has the molecular formula C17H29F3N2O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide.

Molecular Properties

Compound NameN-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide
PubChem CID89074094
Molecular FormulaC17H29F3N2O2S
Molecular Weight382.49 g/mol
Exact Mass382.19
IUPAC NameN-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide
SMILESC=C/C(=C\CC(C)CNC(=O)CCCCNS(=O)C(C)C)C(F)(F)F
InChIInChI=1S/C17H29F3N2O2S/c1-5-15(17(18,19)20)10-9-14(4)12-21-16(23)8-6-7-11-22-25(24)13(2)3/h5,10,13-14,22H,1,6-9,11-12H2,2-4H3,(H,21,23)/b15-10+
InChIKeyNCDIJHNCJVJKOC-XNTDXEJSSA-N
XLogP3.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.64
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

N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 70974371
4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide
CID 71040482
5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide
CID 71040541
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
5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide
CID 89215014
N-(4-ethylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040485
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040545
N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 89256521

Frequently Asked Questions

What is the IUPAC name of N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide?
The IUPAC name of N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide (CID 89074094) is N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide.
What is the SMILES notation for N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide?
The canonical SMILES for N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide is C=C/C(=C\CC(C)CNC(=O)CCCCNS(=O)C(C)C)C(F)(F)F.
What is the InChIKey of N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide?
The InChIKey is NCDIJHNCJVJKOC-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H29F3N2O2S/c1-5-15(17(18,19)20)10-9-14(4)12-21-16(23)8-6-7-11-22-25(24)13(2)3/h5,10,13-14,22H,1,6-9,11-12H2,2-4H3,(H,21,23)/b15-10+.
What are the key properties of N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide?
N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide has a molecular weight of 382.49 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide is sourced from PubChem (CID 89074094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).