4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide

C16H23F2N3O3S — CID 49122258

IUPAC4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(CC(F)F)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H23F2N3O3S/c1-12(13-3-5-14(6-4-13)25(2,23)24)19-16(22)21-9-7-20(8-10-21)11-15(17)18/h3-6,12,15H,7-11H2,1-2H3,(H,19,22)
InChIKeyMFZVUYFMBNXDLS-UHFFFAOYSA-N
MW375.44 g/mol
LogP1.74
Rot. Bonds5

About 4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide

4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide (PubChem CID 49122258) has the molecular formula C16H23F2N3O3S and a molecular weight of 375.44 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide
PubChem CID49122258
Molecular FormulaC16H23F2N3O3S
Molecular Weight375.44 g/mol
Exact Mass375.14
IUPAC Name4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(CC(F)F)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H23F2N3O3S/c1-12(13-3-5-14(6-4-13)25(2,23)24)19-16(22)21-9-7-20(8-10-21)11-15(17)18/h3-6,12,15H,7-11H2,1-2H3,(H,19,22)
InChIKeyMFZVUYFMBNXDLS-UHFFFAOYSA-N
XLogP1.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2-difluoroethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazine-1-carboxamide
CID 49121709
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 125442415
4-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 95134251
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 36687848
2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
CID 110897310
2-(2-fluorophenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 51247307
trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 124782893
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 4126910
N-(1-phenylethyl)-4-prop-2-enylpiperazine-1-carboxamide
CID 113103532
4-(2-morpholin-4-ylethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 113105903
4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide
CID 55695436

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide (CID 49122258) is 4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide is CC(NC(=O)N1CCN(CC(F)F)CC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is MFZVUYFMBNXDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O3S/c1-12(13-3-5-14(6-4-13)25(2,23)24)19-16(22)21-9-7-20(8-10-21)11-15(17)18/h3-6,12,15H,7-11H2,1-2H3,(H,19,22).
What are the key properties of 4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide?
4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 375.44 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 49122258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).