3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide

C26H28F2N4O2 — CID 126712151

IUPAC3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)CC2)cc(F)cc1NC(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C26H28F2N4O2/c1-17-21(16-31-8-10-32(11-9-31)26(34)18-4-2-3-5-18)13-22(27)14-24(17)30-25(33)19-6-7-23(28)20(12-19)15-29/h6-7,12-14,18H,2-5,8-11,16H2,1H3,(H,30,33)
InChIKeyGCAUVZCFLARRTK-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.23
Rot. Bonds5

About 3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide

3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide (PubChem CID 126712151) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is 3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide
PubChem CID126712151
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)CC2)cc(F)cc1NC(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C26H28F2N4O2/c1-17-21(16-31-8-10-32(11-9-31)26(34)18-4-2-3-5-18)13-22(27)14-24(17)30-25(33)19-6-7-23(28)20(12-19)15-29/h6-7,12-14,18H,2-5,8-11,16H2,1H3,(H,30,33)
InChIKeyGCAUVZCFLARRTK-UHFFFAOYSA-N
XLogP4.23
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
CID 130451217
3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
CID 126712041
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide
CID 118550171
cyclopentyl-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23910095
N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(2-phosphanylphenyl)propanamide
CID 130450779
cyclopentyl(piperidin-1-yl)methanone;N-(3-ethyl-5-fluoro-2-methylphenyl)-2,5-difluorobenzamide
CID 144638888
N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide
CID 126712054
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide
CID 118452243
N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide
CID 126712279
N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 126712113
tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 118542551
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-cyanopyridine-4-carboxamide
CID 118541235

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide?
The IUPAC name of 3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide (CID 126712151) is 3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide.
What is the SMILES notation for 3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide?
The canonical SMILES for 3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide is Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cc(F)cc1NC(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide?
The InChIKey is GCAUVZCFLARRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-17-21(16-31-8-10-32(11-9-31)26(34)18-4-2-3-5-18)13-22(27)14-24(17)30-25(33)19-6-7-23(28)20(12-19)15-29/h6-7,12-14,18H,2-5,8-11,16H2,1H3,(H,30,33).
What are the key properties of 3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide?
3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide has a molecular weight of 466.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 126712151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).