N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide

C24H28F4N4O2 — CID 136510228

IUPACN-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESCCCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C24H28F4N4O2/c1-2-3-18-12-21(25)13-19(23(18)34)14-29-30-22(33)16-32-10-8-31(9-11-32)15-17-4-6-20(7-5-17)24(26,27)28/h4-7,12-14,34H,2-3,8-11,15-16H2,1H3,(H,30,33)/b29-14+
InChIKeySSLAZDHKHSZJAX-IPPBACCNSA-N
MW480.51 g/mol
LogP3.77
Rot. Bonds8

About N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide

N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide (PubChem CID 136510228) has the molecular formula C24H28F4N4O2 and a molecular weight of 480.51 g/mol. Its IUPAC name is N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
PubChem CID136510228
Molecular FormulaC24H28F4N4O2
Molecular Weight480.51 g/mol
Exact Mass480.21
IUPAC NameN-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESCCCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C24H28F4N4O2/c1-2-3-18-12-21(25)13-19(23(18)34)14-29-30-22(33)16-32-10-8-31(9-11-32)15-17-4-6-20(7-5-17)24(26,27)28/h4-7,12-14,34H,2-3,8-11,15-16H2,1H3,(H,30,33)/b29-14+
InChIKeySSLAZDHKHSZJAX-IPPBACCNSA-N
XLogP3.77
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Pac-1
CID 135421197
(E)-2-(4-benzylpiperazin-1-yl)-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135501892
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-benzyl-1-piperazinyl)acetohydrazide
CID 135457726
N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide
CID 1185541
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 135873631
2-(4-benzylpiperazin-1-yl)-N-[(E)-[2-hydroxy-3,5-bis(prop-2-enyl)phenyl]methylideneamino]acetamide
CID 135875939
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875948
2-(4-benzylpiperidin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875949
2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875957
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136510216
2-(4-benzoylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136510220
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 136510225

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide (CID 136510228) is N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide is CCCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O.
What is the InChIKey of N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The InChIKey is SSLAZDHKHSZJAX-IPPBACCNSA-N. The full InChI is InChI=1S/C24H28F4N4O2/c1-2-3-18-12-21(25)13-19(23(18)34)14-29-30-22(33)16-32-10-8-31(9-11-32)15-17-4-6-20(7-5-17)24(26,27)28/h4-7,12-14,34H,2-3,8-11,15-16H2,1H3,(H,30,33)/b29-14+.
What are the key properties of N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide has a molecular weight of 480.51 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 136510228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).