N-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C20H28FN3O4S — CID 20909254

IUPACN-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCC1(C(=O)NC2CCCCCC2)CN(S(C)(=O)=O)CC(=O)N1c1ccccc1F
InChIInChI=1S/C20H28FN3O4S/c1-20(19(26)22-15-9-5-3-4-6-10-15)14-23(29(2,27)28)13-18(25)24(20)17-12-8-7-11-16(17)21/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3,(H,22,26)
InChIKeyVMVXKJNLFPXBCU-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.03
Rot. Bonds4

About N-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

N-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 20909254) has the molecular formula C20H28FN3O4S and a molecular weight of 425.53 g/mol. Its IUPAC name is N-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID20909254
Molecular FormulaC20H28FN3O4S
Molecular Weight425.53 g/mol
Exact Mass425.18
IUPAC NameN-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCC1(C(=O)NC2CCCCCC2)CN(S(C)(=O)=O)CC(=O)N1c1ccccc1F
InChIInChI=1S/C20H28FN3O4S/c1-20(19(26)22-15-9-5-3-4-6-10-15)14-23(29(2,27)28)13-18(25)24(20)17-12-8-7-11-16(17)21/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3,(H,22,26)
InChIKeyVMVXKJNLFPXBCU-UHFFFAOYSA-N
XLogP2.03
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 20909254) is N-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CC1(C(=O)NC2CCCCCC2)CN(S(C)(=O)=O)CC(=O)N1c1ccccc1F.
What is the InChIKey of N-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is VMVXKJNLFPXBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4S/c1-20(19(26)22-15-9-5-3-4-6-10-15)14-23(29(2,27)28)13-18(25)24(20)17-12-8-7-11-16(17)21/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3,(H,22,26).
What are the key properties of N-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1-(2-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 20909254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).