N-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide

C24H27FN2O4 — CID 55776961

IUPACN-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(F)c(NC(=O)C3CCCCC3)c2)cc(OC)c1
InChIInChI=1S/C24H27FN2O4/c1-30-19-12-16(13-20(15-19)31-2)8-11-23(28)26-18-9-10-21(25)22(14-18)27-24(29)17-6-4-3-5-7-17/h8-15,17H,3-7H2,1-2H3,(H,26,28)(H,27,29)/b11-8+
InChIKeyOTIPAEBMXSQNPB-DHZHZOJOSA-N
MW426.49 g/mol
LogP5.01
Rot. Bonds7

About N-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide

N-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide (PubChem CID 55776961) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide
PubChem CID55776961
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC NameN-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(F)c(NC(=O)C3CCCCC3)c2)cc(OC)c1
InChIInChI=1S/C24H27FN2O4/c1-30-19-12-16(13-20(15-19)31-2)8-11-23(28)26-18-9-10-21(25)22(14-18)27-24(29)17-6-4-3-5-7-17/h8-15,17H,3-7H2,1-2H3,(H,26,28)(H,27,29)/b11-8+
InChIKeyOTIPAEBMXSQNPB-DHZHZOJOSA-N
XLogP5.01
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2,5-difluorophenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 17419491
N-[5-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-fluorophenyl]cyclohexanecarboxamide
CID 78878919
N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]piperidine-4-carboxamide;hydrochloride
CID 119282876
N-(5-acetamido-2-fluorophenyl)cyclobutanecarboxamide
CID 46429163
N-[2-fluoro-5-[(2-hydroxy-2-methylpropanoyl)amino]phenyl]cyclohexanecarboxamide
CID 100629802
(E)-3-(3,5-dimethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 9072399
N-[3-(cyclohexanecarbonylamino)-4-methoxyphenyl]-3,5-dimethoxybenzamide
CID 51370675
(E)-N-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 897806
N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-3-methylbenzamide
CID 55722520
(E)-N-(5-acetamido-2-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 39976511
N-cyclopropyl-4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51300094
N-[5-[(2,2-dichlorocyclopropanecarbonyl)amino]-2-fluorophenyl]cyclohexanecarboxamide
CID 78888966

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide (CID 55776961) is N-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide is COc1cc(/C=C/C(=O)Nc2ccc(F)c(NC(=O)C3CCCCC3)c2)cc(OC)c1.
What is the InChIKey of N-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide?
The InChIKey is OTIPAEBMXSQNPB-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-30-19-12-16(13-20(15-19)31-2)8-11-23(28)26-18-9-10-21(25)22(14-18)27-24(29)17-6-4-3-5-7-17/h8-15,17H,3-7H2,1-2H3,(H,26,28)(H,27,29)/b11-8+.
What are the key properties of N-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide?
N-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide has a molecular weight of 426.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-fluorophenyl]cyclohexanecarboxamide is sourced from PubChem (CID 55776961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).