N-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C18H23F2N3O4S — CID 46275556

IUPACN-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCC1(C(=O)NC2CCCC2)CN(S(C)(=O)=O)CC(=O)N1c1ccc(F)cc1F
InChIInChI=1S/C18H23F2N3O4S/c1-18(17(25)21-13-5-3-4-6-13)11-22(28(2,26)27)10-16(24)23(18)15-8-7-12(19)9-14(15)20/h7-9,13H,3-6,10-11H2,1-2H3,(H,21,25)
InChIKeyCVQWISPZTDIZMA-UHFFFAOYSA-N
MW415.46 g/mol
LogP1.39
Rot. Bonds4

About N-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

N-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 46275556) has the molecular formula C18H23F2N3O4S and a molecular weight of 415.46 g/mol. Its IUPAC name is N-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID46275556
Molecular FormulaC18H23F2N3O4S
Molecular Weight415.46 g/mol
Exact Mass415.14
IUPAC NameN-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCC1(C(=O)NC2CCCC2)CN(S(C)(=O)=O)CC(=O)N1c1ccc(F)cc1F
InChIInChI=1S/C18H23F2N3O4S/c1-18(17(25)21-13-5-3-4-6-13)11-22(28(2,26)27)10-16(24)23(18)15-8-7-12(19)9-14(15)20/h7-9,13H,3-6,10-11H2,1-2H3,(H,21,25)
InChIKeyCVQWISPZTDIZMA-UHFFFAOYSA-N
XLogP1.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 46275556) is N-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CC1(C(=O)NC2CCCC2)CN(S(C)(=O)=O)CC(=O)N1c1ccc(F)cc1F.
What is the InChIKey of N-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is CVQWISPZTDIZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O4S/c1-18(17(25)21-13-5-3-4-6-13)11-22(28(2,26)27)10-16(24)23(18)15-8-7-12(19)9-14(15)20/h7-9,13H,3-6,10-11H2,1-2H3,(H,21,25).
What are the key properties of N-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 415.46 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-(2,4-difluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 46275556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).