2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide

C20H25ClF2N2O — CID 123413585

IUPAC2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide
SMILESC=CC(=CC)C(CNC(=O)c1cccc(C)c1Cl)N1CCC(F)(F)CC1
InChIInChI=1S/C20H25ClF2N2O/c1-4-15(5-2)17(25-11-9-20(22,23)10-12-25)13-24-19(26)16-8-6-7-14(3)18(16)21/h4-8,17H,1,9-13H2,2-3H3,(H,24,26)
InChIKeyNWXVLCCMDQAQJC-UHFFFAOYSA-N
MW382.88 g/mol
LogP4.61
Rot. Bonds6

About 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide

2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide (PubChem CID 123413585) has the molecular formula C20H25ClF2N2O and a molecular weight of 382.88 g/mol. Its IUPAC name is 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide
PubChem CID123413585
Molecular FormulaC20H25ClF2N2O
Molecular Weight382.88 g/mol
Exact Mass382.16
IUPAC Name2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide
SMILESC=CC(=CC)C(CNC(=O)c1cccc(C)c1Cl)N1CCC(F)(F)CC1
InChIInChI=1S/C20H25ClF2N2O/c1-4-15(5-2)17(25-11-9-20(22,23)10-12-25)13-24-19(26)16-8-6-7-14(3)18(16)21/h4-8,17H,1,9-13H2,2-3H3,(H,24,26)
InChIKeyNWXVLCCMDQAQJC-UHFFFAOYSA-N
XLogP4.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107833154
methyl 2-chloro-3-[(2-chloro-3-methylbenzoyl)amino]propanoate
CID 103492705
2-chloro-N-(2-chloroprop-2-enyl)-3-methylbenzamide
CID 115766012
2-chloro-N-(2-hydroxy-2,3-dimethylpentyl)-3-methylbenzamide
CID 109399368
2-fluoro-3-methyl-N-(2-piperidin-1-ylpropyl)benzamide
CID 80718351
2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-3-methylbenzamide
CID 109399474
2-chloro-N-[[1-(methoxymethyl)cyclopentyl]methyl]-3-methylbenzamide
CID 91774714
2-fluoro-3-methyl-N-[2-(methylamino)propyl]benzamide
CID 103512650
2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 109399417
2-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-3-methylbenzamide
CID 113337958
2-chloro-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide
CID 83030652
2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 83178225

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide?
The IUPAC name of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide (CID 123413585) is 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide is C=CC(=CC)C(CNC(=O)c1cccc(C)c1Cl)N1CCC(F)(F)CC1.
What is the InChIKey of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide?
The InChIKey is NWXVLCCMDQAQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF2N2O/c1-4-15(5-2)17(25-11-9-20(22,23)10-12-25)13-24-19(26)16-8-6-7-14(3)18(16)21/h4-8,17H,1,9-13H2,2-3H3,(H,24,26).
What are the key properties of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide?
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide has a molecular weight of 382.88 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-3-ethenylpent-3-enyl]-3-methylbenzamide is sourced from PubChem (CID 123413585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).