2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide

C21H23BrFN3O2 — CID 56556179

IUPAC2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)CCNC(=O)c3cc(F)ccc3Br)cc2)C1
InChIInChI=1S/C21H23BrFN3O2/c1-14-9-11-26(13-14)17-5-3-16(4-6-17)25-20(27)8-10-24-21(28)18-12-15(23)2-7-19(18)22/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)(H,25,27)
InChIKeyBFTOFWSCINXGKM-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.19
Rot. Bonds6

About 2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide

2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide (PubChem CID 56556179) has the molecular formula C21H23BrFN3O2 and a molecular weight of 448.34 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide
PubChem CID56556179
Molecular FormulaC21H23BrFN3O2
Molecular Weight448.34 g/mol
Exact Mass447.10
IUPAC Name2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)CCNC(=O)c3cc(F)ccc3Br)cc2)C1
InChIInChI=1S/C21H23BrFN3O2/c1-14-9-11-26(13-14)17-5-3-16(4-6-17)25-20(27)8-10-24-21(28)18-12-15(23)2-7-19(18)22/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)(H,25,27)
InChIKeyBFTOFWSCINXGKM-UHFFFAOYSA-N
XLogP4.19
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]benzamide
CID 9033716
3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56556215
3-(2-fluorophenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
CID 56556359
4-(cyclohexylcarbamoylamino)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]butanamide
CID 56557543
2-bromo-5-fluoro-N-[3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide
CID 56568992
2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide
CID 97249833
2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide
CID 51947889
2-bromo-5-fluoro-N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]benzamide
CID 119562171
2-bromo-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-fluorobenzamide
CID 47038122
2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride
CID 119452164
2-bromo-5-fluoro-N-[3-(2-hydroxyethylamino)-3-oxopropyl]benzamide
CID 78889647
N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 119574328

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide?
The IUPAC name of 2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide (CID 56556179) is 2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide?
The canonical SMILES for 2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide is CC1CCN(c2ccc(NC(=O)CCNC(=O)c3cc(F)ccc3Br)cc2)C1.
What is the InChIKey of 2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide?
The InChIKey is BFTOFWSCINXGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O2/c1-14-9-11-26(13-14)17-5-3-16(4-6-17)25-20(27)8-10-24-21(28)18-12-15(23)2-7-19(18)22/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide?
2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide has a molecular weight of 448.34 g/mol, XLogP of 4.19, 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-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide is sourced from PubChem (CID 56556179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).