N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide

C25H36FN3O2 — CID 118452267

IUPACN-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCc1c(NC(=O)C2CC2(C)C)ccc(F)c1CN1CCN(C(=O)C2CCCC2)C(C)C1
InChIInChI=1S/C25H36FN3O2/c1-16-14-28(11-12-29(16)24(31)18-7-5-6-8-18)15-19-17(2)22(10-9-21(19)26)27-23(30)20-13-25(20,3)4/h9-10,16,18,20H,5-8,11-15H2,1-4H3,(H,27,30)
InChIKeyPDNGNGJWILGINS-UHFFFAOYSA-N
MW429.58 g/mol
LogP4.34
Rot. Bonds5

About N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide

N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 118452267) has the molecular formula C25H36FN3O2 and a molecular weight of 429.58 g/mol. Its IUPAC name is N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID118452267
Molecular FormulaC25H36FN3O2
Molecular Weight429.58 g/mol
Exact Mass429.28
IUPAC NameN-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCc1c(NC(=O)C2CC2(C)C)ccc(F)c1CN1CCN(C(=O)C2CCCC2)C(C)C1
InChIInChI=1S/C25H36FN3O2/c1-16-14-28(11-12-29(16)24(31)18-7-5-6-8-18)15-19-17(2)22(10-9-21(19)26)27-23(30)20-13-25(20,3)4/h9-10,16,18,20H,5-8,11-15H2,1-4H3,(H,27,30)
InChIKeyPDNGNGJWILGINS-UHFFFAOYSA-N
XLogP4.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.34
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]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide (CID 118452267) is N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide is Cc1c(NC(=O)C2CC2(C)C)ccc(F)c1CN1CCN(C(=O)C2CCCC2)C(C)C1.
What is the InChIKey of N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is PDNGNGJWILGINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O2/c1-16-14-28(11-12-29(16)24(31)18-7-5-6-8-18)15-19-17(2)22(10-9-21(19)26)27-23(30)20-13-25(20,3)4/h9-10,16,18,20H,5-8,11-15H2,1-4H3,(H,27,30).
What are the key properties of N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide?
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 429.58 g/mol, XLogP of 4.34, 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]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 118452267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).