N-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide

C28H31F4N3O2 — CID 172986224

IUPACN-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide
SMILESC=CCc1cc(F)cc(/C=N/NC(=O)CC2CCCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C28H31F4N3O2/c1-3-6-22-16-25(29)17-23(19(22)2)18-33-34-26(36)15-20-7-4-5-13-35(14-12-20)27(37)21-8-10-24(11-9-21)28(30,31)32/h3,8-11,16-18,20H,1,4-7,12-15H2,2H3,(H,34,36)/b33-18+
InChIKeyRTVICUGOLONYNH-DPNNOFEESA-N
MW517.57 g/mol
LogP6.05
Rot. Bonds7

About N-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide

N-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide (PubChem CID 172986224) has the molecular formula C28H31F4N3O2 and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide
PubChem CID172986224
Molecular FormulaC28H31F4N3O2
Molecular Weight517.57 g/mol
Exact Mass517.24
IUPAC NameN-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide
SMILESC=CCc1cc(F)cc(/C=N/NC(=O)CC2CCCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C28H31F4N3O2/c1-3-6-22-16-25(29)17-23(19(22)2)18-33-34-26(36)15-20-7-4-5-13-35(14-12-20)27(37)21-8-10-24(11-9-21)28(30,31)32/h3,8-11,16-18,20H,1,4-7,12-15H2,2H3,(H,34,36)/b33-18+
InChIKeyRTVICUGOLONYNH-DPNNOFEESA-N
XLogP6.05
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide
CID 172964232
2-cyclohexyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586569
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid
CID 120949981
(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84581680
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 137048744
cyclopentyl-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110797847
N-cyclopentyl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 26017391
N-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(trifluoromethyl)benzamide
CID 108558531
N-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 17440941
N-ethyl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 51309590

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide?
The IUPAC name of N-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide (CID 172986224) is N-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide.
What is the SMILES notation for N-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide?
The canonical SMILES for N-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide is C=CCc1cc(F)cc(/C=N/NC(=O)CC2CCCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C.
What is the InChIKey of N-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide?
The InChIKey is RTVICUGOLONYNH-DPNNOFEESA-N. The full InChI is InChI=1S/C28H31F4N3O2/c1-3-6-22-16-25(29)17-23(19(22)2)18-33-34-26(36)15-20-7-4-5-13-35(14-12-20)27(37)21-8-10-24(11-9-21)28(30,31)32/h3,8-11,16-18,20H,1,4-7,12-15H2,2H3,(H,34,36)/b33-18+.
What are the key properties of N-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide?
N-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide has a molecular weight of 517.57 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide is sourced from PubChem (CID 172986224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).