4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide

C22H36F3N3O2 — CID 143532078

IUPAC4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide
SMILESC=CC(CCC(=O)NC(CC)CCNC(/C=C\C(C)C(F)(F)CF)=C/C)CNC=O
InChIInChI=1S/C22H36F3N3O2/c1-5-18(14-26-16-29)9-11-21(30)28-20(7-3)12-13-27-19(6-2)10-8-17(4)22(24,25)15-23/h5-6,8,10,16-18,20,27H,1,7,9,11-15H2,2-4H3,(H,26,29)(H,28,30)/b10-8-,19-6+
InChIKeyJRIBUCWHNWFFFS-RSWKKTHZSA-N
MW431.54 g/mol
LogP3.89
Rot. Bonds17

About 4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide

4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide (PubChem CID 143532078) has the molecular formula C22H36F3N3O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide.

Molecular Properties

Compound Name4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide
PubChem CID143532078
Molecular FormulaC22H36F3N3O2
Molecular Weight431.54 g/mol
Exact Mass431.28
IUPAC Name4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide
SMILESC=CC(CCC(=O)NC(CC)CCNC(/C=C\C(C)C(F)(F)CF)=C/C)CNC=O
InChIInChI=1S/C22H36F3N3O2/c1-5-18(14-26-16-29)9-11-21(30)28-20(7-3)12-13-27-19(6-2)10-8-17(4)22(24,25)15-23/h5-6,8,10,16-18,20,27H,1,7,9,11-15H2,2-4H3,(H,26,29)(H,28,30)/b10-8-,19-6+
InChIKeyJRIBUCWHNWFFFS-RSWKKTHZSA-N
XLogP3.89
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide with MolForge

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Related Compounds

N-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide
CID 167083095
4-[5-(methylamino)pentanoylamino]-N,N-di(propan-2-yl)cyclohexa-2,4-diene-1-carboxamide
CID 71040381
N-[2-[[[(4Z,6E)-6-(dipropylamino)nona-4,6,8-trien-2-yl]amino]methyl]butyl]pentanamide
CID 130372899

Frequently Asked Questions

What is the IUPAC name of 4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide?
The IUPAC name of 4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide (CID 143532078) is 4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide.
What is the SMILES notation for 4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide?
The canonical SMILES for 4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide is C=CC(CCC(=O)NC(CC)CCNC(/C=C\C(C)C(F)(F)CF)=C/C)CNC=O.
What is the InChIKey of 4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide?
The InChIKey is JRIBUCWHNWFFFS-RSWKKTHZSA-N. The full InChI is InChI=1S/C22H36F3N3O2/c1-5-18(14-26-16-29)9-11-21(30)28-20(7-3)12-13-27-19(6-2)10-8-17(4)22(24,25)15-23/h5-6,8,10,16-18,20,27H,1,7,9,11-15H2,2-4H3,(H,26,29)(H,28,30)/b10-8-,19-6+.
What are the key properties of 4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide?
4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide has a molecular weight of 431.54 g/mol, XLogP of 3.89, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(formamidomethyl)-N-[1-[[(2E,4Z)-7,7,8-trifluoro-6-methylocta-2,4-dien-3-yl]amino]pentan-3-yl]hex-5-enamide is sourced from PubChem (CID 143532078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).