N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide

C27H32F3N3O3 — CID 172964232

IUPACN-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide
SMILESCCCc1cccc(/C=N/NC(=O)CC2CCCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C27H32F3N3O3/c1-2-6-20-8-5-9-22(25(20)35)18-31-32-24(34)17-19-7-3-4-15-33(16-14-19)26(36)21-10-12-23(13-11-21)27(28,29)30/h5,8-13,18-19,35H,2-4,6-7,14-17H2,1H3,(H,32,34)/b31-18+
InChIKeyQHIPFAPAJGVYSS-FDAWAROLSA-N
MW503.57 g/mol
LogP5.54
Rot. Bonds7

About N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide

N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide (PubChem CID 172964232) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide
PubChem CID172964232
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC NameN-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide
SMILESCCCc1cccc(/C=N/NC(=O)CC2CCCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C27H32F3N3O3/c1-2-6-20-8-5-9-22(25(20)35)18-31-32-24(34)17-19-7-3-4-15-33(16-14-19)26(36)21-10-12-23(13-11-21)27(28,29)30/h5,8-13,18-19,35H,2-4,6-7,14-17H2,1H3,(H,32,34)/b31-18+
InChIKeyQHIPFAPAJGVYSS-FDAWAROLSA-N
XLogP5.54
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(E)-(5-fluoro-2-methyl-3-prop-2-enylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide
CID 172986224
2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 137013193
2-cyclohexyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586569
N-ethyl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 51309590
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 137048744
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385
(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84581680
cyclopentyl-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110797847
N-[3-oxo-3-(propylamino)propyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 55976217
N-[(2-methylphenyl)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 26114390
N-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 17440941

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide (CID 172964232) is N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide is CCCc1cccc(/C=N/NC(=O)CC2CCCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide?
The InChIKey is QHIPFAPAJGVYSS-FDAWAROLSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-2-6-20-8-5-9-22(25(20)35)18-31-32-24(34)17-19-7-3-4-15-33(16-14-19)26(36)21-10-12-23(13-11-21)27(28,29)30/h5,8-13,18-19,35H,2-4,6-7,14-17H2,1H3,(H,32,34)/b31-18+.
What are the key properties of N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide?
N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide has a molecular weight of 503.57 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide is sourced from PubChem (CID 172964232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).