N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide

C21H22FN3O4 — CID 3220947

IUPACN-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide
SMILESO=C(CN1CCC(NC(=O)c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22FN3O4/c22-17-4-2-1-3-16(17)21(27)24-14-7-9-25(10-8-14)12-20(26)23-15-5-6-18-19(11-15)29-13-28-18/h1-6,11,14H,7-10,12-13H2,(H,23,26)(H,24,27)
InChIKeyHSVKGPNJNHBZDI-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.39
Rot. Bonds5

About N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide

N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 3220947) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide
PubChem CID3220947
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC NameN-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide
SMILESO=C(CN1CCC(NC(=O)c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22FN3O4/c22-17-4-2-1-3-16(17)21(27)24-14-7-9-25(10-8-14)12-20(26)23-15-5-6-18-19(11-15)29-13-28-18/h1-6,11,14H,7-10,12-13H2,(H,23,26)(H,24,27)
InChIKeyHSVKGPNJNHBZDI-UHFFFAOYSA-N
XLogP2.39
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 60508520
N-[1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide;hydrochloride
CID 23724353
N-(1,3-benzodioxol-5-yl)-2-[4-[(3,5-dimethylphenyl)carbamoylamino]piperidin-1-yl]acetamide
CID 3220948
N-(1,3-benzodioxol-5-yl)-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 62916161
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetamide
CID 43815899
4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 1445029
N-(1,3-benzodioxol-5-yl)-2-[(2-pyrrolidin-1-ylacetyl)amino]benzamide
CID 17435797
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 11940591
N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]piperidin-4-yl]-4-fluorobenzamide
CID 34792575
N-cyclopropyl-3-[[2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetyl]amino]benzamide
CID 30704619
N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide
CID 7411893
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 1445053

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide (CID 3220947) is N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide is O=C(CN1CCC(NC(=O)c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide?
The InChIKey is HSVKGPNJNHBZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c22-17-4-2-1-3-16(17)21(27)24-14-7-9-25(10-8-14)12-20(26)23-15-5-6-18-19(11-15)29-13-28-18/h1-6,11,14H,7-10,12-13H2,(H,23,26)(H,24,27).
What are the key properties of N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide?
N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 399.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 3220947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).