N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide

C24H34FN3O3 — CID 130201812

IUPACN-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(F)cc1NC(=O)CC1COC1
InChIInChI=1S/C24H34FN3O3/c1-16-12-27(7-8-28(16)24(30)19-5-3-4-6-19)13-20-10-21(25)11-22(17(20)2)26-23(29)9-18-14-31-15-18/h10-11,16,18-19H,3-9,12-15H2,1-2H3,(H,26,29)
InChIKeyPUHLLLFSBRUXCI-UHFFFAOYSA-N
MW431.55 g/mol
LogP3.33
Rot. Bonds6

About N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide

N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide (PubChem CID 130201812) has the molecular formula C24H34FN3O3 and a molecular weight of 431.55 g/mol. Its IUPAC name is N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide
PubChem CID130201812
Molecular FormulaC24H34FN3O3
Molecular Weight431.55 g/mol
Exact Mass431.26
IUPAC NameN-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(F)cc1NC(=O)CC1COC1
InChIInChI=1S/C24H34FN3O3/c1-16-12-27(7-8-28(16)24(30)19-5-3-4-6-19)13-20-10-21(25)11-22(17(20)2)26-23(29)9-18-14-31-15-18/h10-11,16,18-19H,3-9,12-15H2,1-2H3,(H,26,29)
InChIKeyPUHLLLFSBRUXCI-UHFFFAOYSA-N
XLogP3.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(oxetan-3-yl)acetamide?
The IUPAC name of N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide (CID 130201812) is N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide.
What is the SMILES notation for N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide?
The canonical SMILES for N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide is Cc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(F)cc1NC(=O)CC1COC1.
What is the InChIKey of N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide?
The InChIKey is PUHLLLFSBRUXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O3/c1-16-12-27(7-8-28(16)24(30)19-5-3-4-6-19)13-20-10-21(25)11-22(17(20)2)26-23(29)9-18-14-31-15-18/h10-11,16,18-19H,3-9,12-15H2,1-2H3,(H,26,29).
What are the key properties of N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide?
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide has a molecular weight of 431.55 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-(oxetan-3-yl)acetamide is sourced from PubChem (CID 130201812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).