[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid

C19H23BFN3O3 — CID 18960619

IUPAC[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid
SMILESCc1cc(C(=O)Nc2ccc(F)c(N3CCN(C)CC3)c2)ccc1B(O)O
InChIInChI=1S/C19H23BFN3O3/c1-13-11-14(3-5-16(13)20(26)27)19(25)22-15-4-6-17(21)18(12-15)24-9-7-23(2)8-10-24/h3-6,11-12,26-27H,7-10H2,1-2H3,(H,22,25)
InChIKeyFFUNUQNIGKBGKA-UHFFFAOYSA-N
MW371.22 g/mol
LogP0.82
Rot. Bonds4

About [4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid

[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid (PubChem CID 18960619) has the molecular formula C19H23BFN3O3 and a molecular weight of 371.22 g/mol. Its IUPAC name is [4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid
PubChem CID18960619
Molecular FormulaC19H23BFN3O3
Molecular Weight371.22 g/mol
Exact Mass371.18
IUPAC Name[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid
SMILESCc1cc(C(=O)Nc2ccc(F)c(N3CCN(C)CC3)c2)ccc1B(O)O
InChIInChI=1S/C19H23BFN3O3/c1-13-11-14(3-5-16(13)20(26)27)19(25)22-15-4-6-17(21)18(12-15)24-9-7-23(2)8-10-24/h3-6,11-12,26-27H,7-10H2,1-2H3,(H,22,25)
InChIKeyFFUNUQNIGKBGKA-UHFFFAOYSA-N
XLogP0.82
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide
CID 18960615
4-bromo-N-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 22414591
3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 38117000
4-fluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18940679
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
4-(difluoromethoxy)-3-methoxy-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 24535249
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 17102762
N-(3-chloro-4-fluorophenyl)-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968694
4-bromo-N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 22414575
N-[4-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55457161
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 37007638
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887

Frequently Asked Questions

What is the IUPAC name of [4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid?
The IUPAC name of [4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid (CID 18960619) is [4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid.
What is the SMILES notation for [4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid?
The canonical SMILES for [4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid is Cc1cc(C(=O)Nc2ccc(F)c(N3CCN(C)CC3)c2)ccc1B(O)O.
What is the InChIKey of [4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid?
The InChIKey is FFUNUQNIGKBGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BFN3O3/c1-13-11-14(3-5-16(13)20(26)27)19(25)22-15-4-6-17(21)18(12-15)24-9-7-23(2)8-10-24/h3-6,11-12,26-27H,7-10H2,1-2H3,(H,22,25).
What are the key properties of [4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid?
[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid has a molecular weight of 371.22 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid is sourced from PubChem (CID 18960619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).