3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide

C21H23FN4O — CID 90203804

IUPAC3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCc1c(CN2CCNC(C)C2)cc(F)cc1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C21H23FN4O/c1-14-12-26(7-6-24-14)13-18-9-19(22)10-20(15(18)2)25-21(27)17-5-3-4-16(8-17)11-23/h3-5,8-10,14,24H,6-7,12-13H2,1-2H3,(H,25,27)
InChIKeyKNKSPMDGDIIUTP-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.05
Rot. Bonds4

About 3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide

3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 90203804) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide
PubChem CID90203804
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCc1c(CN2CCNC(C)C2)cc(F)cc1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C21H23FN4O/c1-14-12-26(7-6-24-14)13-18-9-19(22)10-20(15(18)2)25-21(27)17-5-3-4-16(8-17)11-23/h3-5,8-10,14,24H,6-7,12-13H2,1-2H3,(H,25,27)
InChIKeyKNKSPMDGDIIUTP-UHFFFAOYSA-N
XLogP3.05
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide
CID 126712279
3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide
CID 126712015
N-[5-cyano-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-6-methoxypyridine-3-carboxamide
CID 174992870
N-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-5-fluoro-6-methylpyridine-3-carboxamide
CID 118541233
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide
CID 118452243
3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide
CID 126712151
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
CID 103947576
3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid
CID 60748959
N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
CID 130451217
N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 90204353
3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
CID 126712041
tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate
CID 130451221

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 90203804) is 3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide is Cc1c(CN2CCNC(C)C2)cc(F)cc1NC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The InChIKey is KNKSPMDGDIIUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-14-12-26(7-6-24-14)13-18-9-19(22)10-20(15(18)2)25-21(27)17-5-3-4-16(8-17)11-23/h3-5,8-10,14,24H,6-7,12-13H2,1-2H3,(H,25,27).
What are the key properties of 3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide?
3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 366.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 90203804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).