4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide

C26H32FN3O2 — CID 38028361

IUPAC4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
SMILESCC1=C[C@@H](CNC(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1
InChIInChI=1S/C26H32FN3O2/c1-17(2)24-13-20(14-25(31)29-16-23-6-4-5-11-28-23)18(3)12-21(24)15-30-26(32)19-7-9-22(27)10-8-19/h4-12,17,20-21,24H,13-16H2,1-3H3,(H,29,31)(H,30,32)/t20-,21-,24-/m0/s1
InChIKeyAASIMTDAQSJBQC-HFMPRLQTSA-N
MW437.56 g/mol
LogP4.51
Rot. Bonds8

About 4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide

4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide (PubChem CID 38028361) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is 4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
PubChem CID38028361
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Name4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
SMILESCC1=C[C@@H](CNC(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1
InChIInChI=1S/C26H32FN3O2/c1-17(2)24-13-20(14-25(31)29-16-23-6-4-5-11-28-23)18(3)12-21(24)15-30-26(32)19-7-9-22(27)10-8-19/h4-12,17,20-21,24H,13-16H2,1-3H3,(H,29,31)(H,30,32)/t20-,21-,24-/m0/s1
InChIKeyAASIMTDAQSJBQC-HFMPRLQTSA-N
XLogP4.51
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S,4S,5S)-4-[[(3-cyanophenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 38028280
4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 162836548
N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38029234
N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-2-carboxamide
CID 38028961
1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 38031080
2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 38028459
N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide
CID 38026931
2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
CID 38027639
N-[(4-fluorophenyl)methyl]-N'-(pyridin-2-ylmethyl)propanediamide
CID 108946374
5-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pentanamide
CID 110298088
3-(4-fluorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)hexanamide
CID 110355632
N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]benzamide
CID 9414555

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide (CID 38028361) is 4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide is CC1=C[C@@H](CNC(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1.
What is the InChIKey of 4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
The InChIKey is AASIMTDAQSJBQC-HFMPRLQTSA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-17(2)24-13-20(14-25(31)29-16-23-6-4-5-11-28-23)18(3)12-21(24)15-30-26(32)19-7-9-22(27)10-8-19/h4-12,17,20-21,24H,13-16H2,1-3H3,(H,29,31)(H,30,32)/t20-,21-,24-/m0/s1.
What are the key properties of 4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide has a molecular weight of 437.56 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide is sourced from PubChem (CID 38028361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).