2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide

C20H27BrFN3O2 — CID 56568992

IUPAC2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide
SMILESCC(C)=CCN1CCC(NC(=O)CCNC(=O)c2cc(F)ccc2Br)CC1
InChIInChI=1S/C20H27BrFN3O2/c1-14(2)6-10-25-11-7-16(8-12-25)24-19(26)5-9-23-20(27)17-13-15(22)3-4-18(17)21/h3-4,6,13,16H,5,7-12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyOTEWMOWSMSFWKR-UHFFFAOYSA-N
MW440.36 g/mol
LogP3.25
Rot. Bonds7

About 2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide

2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide (PubChem CID 56568992) has the molecular formula C20H27BrFN3O2 and a molecular weight of 440.36 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide
PubChem CID56568992
Molecular FormulaC20H27BrFN3O2
Molecular Weight440.36 g/mol
Exact Mass439.13
IUPAC Name2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide
SMILESCC(C)=CCN1CCC(NC(=O)CCNC(=O)c2cc(F)ccc2Br)CC1
InChIInChI=1S/C20H27BrFN3O2/c1-14(2)6-10-25-11-7-16(8-12-25)24-19(26)5-9-23-20(27)17-13-15(22)3-4-18(17)21/h3-4,6,13,16H,5,7-12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyOTEWMOWSMSFWKR-UHFFFAOYSA-N
XLogP3.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide
CID 55839305
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CID 119452164
2-bromo-5-fluoro-N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]benzamide
CID 119562171
2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide
CID 97249833
4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828074
N'-(5-fluoro-2-methylphenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxamide
CID 56803513
2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide
CID 56556179
2-bromo-5-fluoro-N-[3-(2-hydroxyethylamino)-3-oxopropyl]benzamide
CID 78889647
2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide
CID 51118033
2-bromo-5-fluoro-N-[3-(2-methylpropylamino)-3-oxopropyl]benzamide
CID 115583771
2-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-4-fluorobenzamide
CID 79400649
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid
CID 119137083

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide (CID 56568992) is 2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide is CC(C)=CCN1CCC(NC(=O)CCNC(=O)c2cc(F)ccc2Br)CC1.
What is the InChIKey of 2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is OTEWMOWSMSFWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrFN3O2/c1-14(2)6-10-25-11-7-16(8-12-25)24-19(26)5-9-23-20(27)17-13-15(22)3-4-18(17)21/h3-4,6,13,16H,5,7-12H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide?
2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 440.36 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 56568992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).