3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide

C26H20F3N5O2 — CID 89443742

IUPAC3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(=O)c2ccc3ncc(N4CCNCC4)nc3c2)c1F)c1ccc(F)c(F)c1
InChIInChI=1S/C26H20F3N5O2/c27-18-6-4-16(12-19(18)28)26(36)33-21-3-1-2-17(24(21)29)25(35)15-5-7-20-22(13-15)32-23(14-31-20)34-10-8-30-9-11-34/h1-7,12-14,30H,8-11H2,(H,33,36)
InChIKeyPLKJVESSMMWSLG-UHFFFAOYSA-N
MW491.47 g/mol
LogP3.94
Rot. Bonds5

About 3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide

3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide (PubChem CID 89443742) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide
PubChem CID89443742
Molecular FormulaC26H20F3N5O2
Molecular Weight491.47 g/mol
Exact Mass491.16
IUPAC Name3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(=O)c2ccc3ncc(N4CCNCC4)nc3c2)c1F)c1ccc(F)c(F)c1
InChIInChI=1S/C26H20F3N5O2/c27-18-6-4-16(12-19(18)28)26(36)33-21-3-1-2-17(24(21)29)25(35)15-5-7-20-22(13-15)32-23(14-31-20)34-10-8-30-9-11-34/h1-7,12-14,30H,8-11H2,(H,33,36)
InChIKeyPLKJVESSMMWSLG-UHFFFAOYSA-N
XLogP3.94
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,4-difluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]-3-fluorobenzamide
CID 89444097
N-[4-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 172754016
4-fluoro-N-[4-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 89443751
(2,3-difluoro-5-hydroxyphenyl)-(3-piperazin-1-ylquinoxalin-6-yl)methanone
CID 71547456
3,4-difluoro-N-[4-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 89443919
N-[4-chloro-2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3,4-difluorobenzamide
CID 89445006
1-(4-fluorophenyl)-3-[3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443737
1-(4-chloro-3-fluorophenyl)-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443365
3-chloro-N-[2-fluoro-3-(3-methoxyquinoxaline-6-carbonyl)phenyl]benzamide
CID 89443756
3-chloro-N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-4-fluorobenzamide
CID 89445214
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443424
4-chloro-3-fluoro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 89443057

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide (CID 89443742) is 3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide is O=C(Nc1cccc(C(=O)c2ccc3ncc(N4CCNCC4)nc3c2)c1F)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide?
The InChIKey is PLKJVESSMMWSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c27-18-6-4-16(12-19(18)28)26(36)33-21-3-1-2-17(24(21)29)25(35)15-5-7-20-22(13-15)32-23(14-31-20)34-10-8-30-9-11-34/h1-7,12-14,30H,8-11H2,(H,33,36).
What are the key properties of 3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide?
3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide has a molecular weight of 491.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide is sourced from PubChem (CID 89443742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).