N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide

C21H21FN2O2 — CID 1278761

IUPACN'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide
SMILESCC1=CC[C@H](C(=O)NNC(=O)c2ccccc2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN2O2/c1-14-7-12-18(19(13-14)15-8-10-17(22)11-9-15)21(26)24-23-20(25)16-5-3-2-4-6-16/h2-11,18-19H,12-13H2,1H3,(H,23,25)(H,24,26)/t18-,19-/m0/s1
InChIKeyGXQOWXCASQDOGZ-OALUTQOASA-N
MW352.41 g/mol
LogP3.73
Rot. Bonds3

About N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide

N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide (PubChem CID 1278761) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide
PubChem CID1278761
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC NameN'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide
SMILESCC1=CC[C@H](C(=O)NNC(=O)c2ccccc2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN2O2/c1-14-7-12-18(19(13-14)15-8-10-17(22)11-9-15)21(26)24-23-20(25)16-5-3-2-4-6-16/h2-11,18-19H,12-13H2,1H3,(H,23,25)(H,24,26)/t18-,19-/m0/s1
InChIKeyGXQOWXCASQDOGZ-OALUTQOASA-N
XLogP3.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide?
The IUPAC name of N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide (CID 1278761) is N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide.
What is the SMILES notation for N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide?
The canonical SMILES for N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide is CC1=CC[C@H](C(=O)NNC(=O)c2ccccc2)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide?
The InChIKey is GXQOWXCASQDOGZ-OALUTQOASA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-14-7-12-18(19(13-14)15-8-10-17(22)11-9-15)21(26)24-23-20(25)16-5-3-2-4-6-16/h2-11,18-19H,12-13H2,1H3,(H,23,25)(H,24,26)/t18-,19-/m0/s1.
What are the key properties of N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide?
N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide has a molecular weight of 352.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide is sourced from PubChem (CID 1278761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).