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

C27H33F2N3O — CID 126712054

IUPACN-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide
SMILESC=C(C1CCCC1)N1CCN(Cc2cc(F)cc(NC(=O)c3ccc(F)cc3C)c2C)CC1
InChIInChI=1S/C27H33F2N3O/c1-18-14-23(28)8-9-25(18)27(33)30-26-16-24(29)15-22(19(26)2)17-31-10-12-32(13-11-31)20(3)21-6-4-5-7-21/h8-9,14-16,21H,3-7,10-13,17H2,1-2H3,(H,30,33)
InChIKeyRJGFXVRRPAEWTC-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.66
Rot. Bonds6

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

N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide (PubChem CID 126712054) has the molecular formula C27H33F2N3O and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide
PubChem CID126712054
Molecular FormulaC27H33F2N3O
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC NameN-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide
SMILESC=C(C1CCCC1)N1CCN(Cc2cc(F)cc(NC(=O)c3ccc(F)cc3C)c2C)CC1
InChIInChI=1S/C27H33F2N3O/c1-18-14-23(28)8-9-25(18)27(33)30-26-16-24(29)15-22(19(26)2)17-31-10-12-32(13-11-31)20(3)21-6-4-5-7-21/h8-9,14-16,21H,3-7,10-13,17H2,1-2H3,(H,30,33)
InChIKeyRJGFXVRRPAEWTC-UHFFFAOYSA-N
XLogP5.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
CID 126712041
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]benzamide
CID 130451217
3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide
CID 126712151
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]-2,6-dimethylbenzamide
CID 90204764
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
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 126712113
4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine
CID 114349079
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide
CID 118452243

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide?
The IUPAC name of N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide (CID 126712054) is N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide?
The canonical SMILES for N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide is C=C(C1CCCC1)N1CCN(Cc2cc(F)cc(NC(=O)c3ccc(F)cc3C)c2C)CC1.
What is the InChIKey of N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide?
The InChIKey is RJGFXVRRPAEWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O/c1-18-14-23(28)8-9-25(18)27(33)30-26-16-24(29)15-22(19(26)2)17-31-10-12-32(13-11-31)20(3)21-6-4-5-7-21/h8-9,14-16,21H,3-7,10-13,17H2,1-2H3,(H,30,33).
What are the key properties of N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide?
N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide has a molecular weight of 453.58 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 126712054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).