N-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide

C18H25F2N3O2 — CID 55766917

IUPACN-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(CC2CCCO2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C18H25F2N3O2/c1-13(16-5-4-14(19)11-17(16)20)21-18(24)23-8-6-22(7-9-23)12-15-3-2-10-25-15/h4-5,11,13,15H,2-3,6-10,12H2,1H3,(H,21,24)
InChIKeyMZWDUNYMRICODR-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.53
Rot. Bonds4

About N-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide

N-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 55766917) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
PubChem CID55766917
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(CC2CCCO2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C18H25F2N3O2/c1-13(16-5-4-14(19)11-17(16)20)21-18(24)23-8-6-22(7-9-23)12-15-3-2-10-25-15/h4-5,11,13,15H,2-3,6-10,12H2,1H3,(H,21,24)
InChIKeyMZWDUNYMRICODR-UHFFFAOYSA-N
XLogP2.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide (CID 55766917) is N-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide is CC(NC(=O)N1CCN(CC2CCCO2)CC1)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide?
The InChIKey is MZWDUNYMRICODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O2/c1-13(16-5-4-14(19)11-17(16)20)21-18(24)23-8-6-22(7-9-23)12-15-3-2-10-25-15/h4-5,11,13,15H,2-3,6-10,12H2,1H3,(H,21,24).
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide?
N-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 353.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 55766917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).