4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide

C22H33FN4O2 — CID 91925139

IUPAC4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide
SMILESCCC1(N2CCN(C(=O)Nc3cccc(F)c3C)CC2)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C22H33FN4O2/c1-5-22(9-10-26(15-22)20(28)16(2)3)27-13-11-25(12-14-27)21(29)24-19-8-6-7-18(23)17(19)4/h6-8,16H,5,9-15H2,1-4H3,(H,24,29)
InChIKeyPVCBIAUDFMSHQD-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.32
Rot. Bonds4

About 4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide

4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide (PubChem CID 91925139) has the molecular formula C22H33FN4O2 and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide
PubChem CID91925139
Molecular FormulaC22H33FN4O2
Molecular Weight404.53 g/mol
Exact Mass404.26
IUPAC Name4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide
SMILESCCC1(N2CCN(C(=O)Nc3cccc(F)c3C)CC2)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C22H33FN4O2/c1-5-22(9-10-26(15-22)20(28)16(2)3)27-13-11-25(12-14-27)21(29)24-19-8-6-7-18(23)17(19)4/h6-8,16H,5,9-15H2,1-4H3,(H,24,29)
InChIKeyPVCBIAUDFMSHQD-UHFFFAOYSA-N
XLogP3.32
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide (CID 91925139) is 4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide is CCC1(N2CCN(C(=O)Nc3cccc(F)c3C)CC2)CCN(C(=O)C(C)C)C1.
What is the InChIKey of 4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide?
The InChIKey is PVCBIAUDFMSHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O2/c1-5-22(9-10-26(15-22)20(28)16(2)3)27-13-11-25(12-14-27)21(29)24-19-8-6-7-18(23)17(19)4/h6-8,16H,5,9-15H2,1-4H3,(H,24,29).
What are the key properties of 4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide?
4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide has a molecular weight of 404.53 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 91925139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).