3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide

C26H31ClFN3O — CID 126712041

IUPAC3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
SMILESC=C(C1CCCC1)N1CCN(Cc2cc(F)cc(NC(=O)c3cccc(Cl)c3)c2C)CC1
InChIInChI=1S/C26H31ClFN3O/c1-18-22(17-30-10-12-31(13-11-30)19(2)20-6-3-4-7-20)15-24(28)16-25(18)29-26(32)21-8-5-9-23(27)14-21/h5,8-9,14-16,20H,2-4,6-7,10-13,17H2,1H3,(H,29,32)
InChIKeyIFLPHBKSNJBOEK-UHFFFAOYSA-N
MW456.01 g/mol
LogP5.86
Rot. Bonds6

About 3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide

3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide (PubChem CID 126712041) has the molecular formula C26H31ClFN3O and a molecular weight of 456.01 g/mol. Its IUPAC name is 3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
PubChem CID126712041
Molecular FormulaC26H31ClFN3O
Molecular Weight456.01 g/mol
Exact Mass455.21
IUPAC Name3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
SMILESC=C(C1CCCC1)N1CCN(Cc2cc(F)cc(NC(=O)c3cccc(Cl)c3)c2C)CC1
InChIInChI=1S/C26H31ClFN3O/c1-18-22(17-30-10-12-31(13-11-30)19(2)20-6-3-4-7-20)15-24(28)16-25(18)29-26(32)21-8-5-9-23(27)14-21/h5,8-9,14-16,20H,2-4,6-7,10-13,17H2,1H3,(H,29,32)
InChIKeyIFLPHBKSNJBOEK-UHFFFAOYSA-N
XLogP5.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
CID 130451217
3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide
CID 126712151
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-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide
CID 90204764
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-5-fluoro-2-methylbenzamide
CID 118452397
N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(2-phosphanylphenyl)propanamide
CID 130450779
3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 90203804
N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 126712113
cyclopentyl(piperidin-1-yl)methanone;N-(3-ethyl-5-fluoro-2-methylphenyl)-2,5-difluorobenzamide
CID 144638888
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
cyclopentyl-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23910095

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide (CID 126712041) is 3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide is C=C(C1CCCC1)N1CCN(Cc2cc(F)cc(NC(=O)c3cccc(Cl)c3)c2C)CC1.
What is the InChIKey of 3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide?
The InChIKey is IFLPHBKSNJBOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN3O/c1-18-22(17-30-10-12-31(13-11-30)19(2)20-6-3-4-7-20)15-24(28)16-25(18)29-26(32)21-8-5-9-23(27)14-21/h5,8-9,14-16,20H,2-4,6-7,10-13,17H2,1H3,(H,29,32).
What are the key properties of 3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide?
3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide has a molecular weight of 456.01 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide is sourced from PubChem (CID 126712041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).