N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide

C27H25FN4O2 — CID 126712279

IUPACN-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide
SMILESCc1c(CN2CCN(C(=O)c3ccccc3)CC2)cc(F)cc1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C27H25FN4O2/c1-19-23(18-31-10-12-32(13-11-31)27(34)21-7-3-2-4-8-21)15-24(28)16-25(19)30-26(33)22-9-5-6-20(14-22)17-29/h2-9,14-16H,10-13,18H2,1H3,(H,30,33)
InChIKeyXGMHDCKKYAWACI-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.22
Rot. Bonds5

About N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide

N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide (PubChem CID 126712279) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide
PubChem CID126712279
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC NameN-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide
SMILESCc1c(CN2CCN(C(=O)c3ccccc3)CC2)cc(F)cc1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C27H25FN4O2/c1-19-23(18-31-10-12-32(13-11-31)27(34)21-7-3-2-4-8-21)15-24(28)16-25(19)30-26(33)22-9-5-6-20(14-22)17-29/h2-9,14-16H,10-13,18H2,1H3,(H,30,33)
InChIKeyXGMHDCKKYAWACI-UHFFFAOYSA-N
XLogP4.22
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 90203804
3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide
CID 126712015
N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
CID 130451217
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 19291042
3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide
CID 126712151
tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate
CID 130451221
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895
3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
CID 126712041
3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid
CID 60748959
3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 110399261
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-cyanobenzamide
CID 57327098

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide?
The IUPAC name of N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide (CID 126712279) is N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide.
What is the SMILES notation for N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide?
The canonical SMILES for N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide is Cc1c(CN2CCN(C(=O)c3ccccc3)CC2)cc(F)cc1NC(=O)c1cccc(C#N)c1.
What is the InChIKey of N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide?
The InChIKey is XGMHDCKKYAWACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-19-23(18-31-10-12-32(13-11-31)27(34)21-7-3-2-4-8-21)15-24(28)16-25(19)30-26(33)22-9-5-6-20(14-22)17-29/h2-9,14-16H,10-13,18H2,1H3,(H,30,33).
What are the key properties of N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide?
N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide has a molecular weight of 456.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide is sourced from PubChem (CID 126712279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).