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

C22H22BrF2N3O3 — CID 55839305

IUPAC2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1cc(F)ccc1Br)NC1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H22BrF2N3O3/c23-18-6-5-14(24)13-17(18)21(30)26-10-7-20(29)27-15-8-11-28(12-9-15)22(31)16-3-1-2-4-19(16)25/h1-6,13,15H,7-12H2,(H,26,30)(H,27,29)
InChIKeyRIXDRYGLMHMXMK-UHFFFAOYSA-N
MW494.34 g/mol
LogP3.27
Rot. Bonds6

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

2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide (PubChem CID 55839305) has the molecular formula C22H22BrF2N3O3 and a molecular weight of 494.34 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide
PubChem CID55839305
Molecular FormulaC22H22BrF2N3O3
Molecular Weight494.34 g/mol
Exact Mass493.08
IUPAC Name2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1cc(F)ccc1Br)NC1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H22BrF2N3O3/c23-18-6-5-14(24)13-17(18)21(30)26-10-7-20(29)27-15-8-11-28(12-9-15)22(31)16-3-1-2-4-19(16)25/h1-6,13,15H,7-12H2,(H,26,30)(H,27,29)
InChIKeyRIXDRYGLMHMXMK-UHFFFAOYSA-N
XLogP3.27
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide
CID 56568992
4-amino-N-[1-(2-fluorobenzoyl)piperidin-4-yl]butanamide
CID 119282477
2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride
CID 119452164
3-chloro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]propanamide
CID 108563637
2-bromo-5-fluoro-N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]benzamide
CID 119562171
7-amino-N-[1-(2-fluorobenzoyl)piperidin-4-yl]heptanamide
CID 119710944
N-[1-(2-bromobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 108549654
2-amino-N-[1-(2-fluorobenzoyl)piperidin-4-yl]benzamide
CID 119944331
tert-butyl N-[3-[[1-(2-bromobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919588
N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108560102
4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828074
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 119375106

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide (CID 55839305) is 2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1cc(F)ccc1Br)NC1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is RIXDRYGLMHMXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF2N3O3/c23-18-6-5-14(24)13-17(18)21(30)26-10-7-20(29)27-15-8-11-28(12-9-15)22(31)16-3-1-2-4-19(16)25/h1-6,13,15H,7-12H2,(H,26,30)(H,27,29).
What are the key properties of 2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide?
2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 494.34 g/mol, XLogP of 3.27, 6 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-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 55839305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).