N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide

C28H36FN3O2 — CID 90204764

IUPACN-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)Nc1cc(F)cc(CN2CCN(C(=O)C3CCCC3)C(C)C2)c1C
InChIInChI=1S/C28H36FN3O2/c1-18-8-7-9-19(2)26(18)27(33)30-25-15-24(29)14-23(21(25)4)17-31-12-13-32(20(3)16-31)28(34)22-10-5-6-11-22/h7-9,14-15,20,22H,5-6,10-13,16-17H2,1-4H3,(H,30,33)
InChIKeyCXWNZKHKVZYVRW-UHFFFAOYSA-N
MW465.61 g/mol
LogP5.23
Rot. Bonds5

About N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide

N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide (PubChem CID 90204764) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide
PubChem CID90204764
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC NameN-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)Nc1cc(F)cc(CN2CCN(C(=O)C3CCCC3)C(C)C2)c1C
InChIInChI=1S/C28H36FN3O2/c1-18-8-7-9-19(2)26(18)27(33)30-25-15-24(29)14-23(21(25)4)17-31-12-13-32(20(3)16-31)28(34)22-10-5-6-11-22/h7-9,14-15,20,22H,5-6,10-13,16-17H2,1-4H3,(H,30,33)
InChIKeyCXWNZKHKVZYVRW-UHFFFAOYSA-N
XLogP5.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide?
The IUPAC name of N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide (CID 90204764) is N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide?
The canonical SMILES for N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide is Cc1cccc(C)c1C(=O)Nc1cc(F)cc(CN2CCN(C(=O)C3CCCC3)C(C)C2)c1C.
What is the InChIKey of N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide?
The InChIKey is CXWNZKHKVZYVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-18-8-7-9-19(2)26(18)27(33)30-25-15-24(29)14-23(21(25)4)17-31-12-13-32(20(3)16-31)28(34)22-10-5-6-11-22/h7-9,14-15,20,22H,5-6,10-13,16-17H2,1-4H3,(H,30,33).
What are the key properties of N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide?
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide has a molecular weight of 465.61 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide is sourced from PubChem (CID 90204764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).