3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C21H28FN3O3 — CID 77441765

IUPAC3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1cc(C(=O)NC2CCCN(C3CC4CCC(C3)N4C(=O)O)C2)ccc1F
InChIInChI=1S/C21H28FN3O3/c1-13-9-14(4-7-19(13)22)20(26)23-15-3-2-8-24(12-15)18-10-16-5-6-17(11-18)25(16)21(27)28/h4,7,9,15-18H,2-3,5-6,8,10-12H2,1H3,(H,23,26)(H,27,28)
InChIKeyWSZOADHLAWPVGA-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.00
Rot. Bonds3

About 3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 77441765) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID77441765
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1cc(C(=O)NC2CCCN(C3CC4CCC(C3)N4C(=O)O)C2)ccc1F
InChIInChI=1S/C21H28FN3O3/c1-13-9-14(4-7-19(13)22)20(26)23-15-3-2-8-24(12-15)18-10-16-5-6-17(11-18)25(16)21(27)28/h4,7,9,15-18H,2-3,5-6,8,10-12H2,1H3,(H,23,26)(H,27,28)
InChIKeyWSZOADHLAWPVGA-UHFFFAOYSA-N
XLogP3.00
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

N-(1-cyclopropylpyrrolidin-3-yl)-3,4-difluorobenzamide
CID 47938545
4-fluoro-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470275
4-fluoro-3-methyl-N-[(3R)-piperidin-3-yl]benzamide
CID 95031837
cis-(1R,3S)-3-[(4-fluoro-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318365
N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide
CID 63212616
3-bromo-4-fluoro-N-(1-methylpiperidin-3-yl)benzamide
CID 103707349
4-amino-N-(1-cyclopropylpiperidin-4-yl)-3-methylbenzamide
CID 43711761
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide
CID 107033170
N-[1-(cyanomethyl)piperidin-4-yl]-4-fluoro-3-methylbenzamide
CID 63625209
N-[(3R)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-methylsulfanylbenzamide
CID 26409604
N-(1-cyclopropylpyrrolidin-3-yl)-3-methylbenzamide
CID 47938718
3-amino-4-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 61211762

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 77441765) is 3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1cc(C(=O)NC2CCCN(C3CC4CCC(C3)N4C(=O)O)C2)ccc1F.
What is the InChIKey of 3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is WSZOADHLAWPVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-13-9-14(4-7-19(13)22)20(26)23-15-3-2-8-24(12-15)18-10-16-5-6-17(11-18)25(16)21(27)28/h4,7,9,15-18H,2-3,5-6,8,10-12H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 77441765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).