3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one

C22H27F4N5O3S — CID 58561651

IUPAC3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one
SMILESCn1cc(S(=O)(=O)N2CCN(C3(CCC(=O)c4ccc(F)cc4F)CCC(F)(F)CC3)CC2)nn1
InChIInChI=1S/C22H27F4N5O3S/c1-29-15-20(27-28-29)35(33,34)31-12-10-30(11-13-31)21(6-8-22(25,26)9-7-21)5-4-19(32)17-3-2-16(23)14-18(17)24/h2-3,14-15H,4-13H2,1H3
InChIKeyDOAOMWUSDFLSFY-UHFFFAOYSA-N
MW517.55 g/mol
LogP3.01
Rot. Bonds7

About 3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one

3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one (PubChem CID 58561651) has the molecular formula C22H27F4N5O3S and a molecular weight of 517.55 g/mol. Its IUPAC name is 3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one
PubChem CID58561651
Molecular FormulaC22H27F4N5O3S
Molecular Weight517.55 g/mol
Exact Mass517.18
IUPAC Name3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one
SMILESCn1cc(S(=O)(=O)N2CCN(C3(CCC(=O)c4ccc(F)cc4F)CCC(F)(F)CC3)CC2)nn1
InChIInChI=1S/C22H27F4N5O3S/c1-29-15-20(27-28-29)35(33,34)31-12-10-30(11-13-31)21(6-8-22(25,26)9-7-21)5-4-19(32)17-3-2-16(23)14-18(17)24/h2-3,14-15H,4-13H2,1H3
InChIKeyDOAOMWUSDFLSFY-UHFFFAOYSA-N
XLogP3.01
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one?
The IUPAC name of 3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one (CID 58561651) is 3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one?
The canonical SMILES for 3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one is Cn1cc(S(=O)(=O)N2CCN(C3(CCC(=O)c4ccc(F)cc4F)CCC(F)(F)CC3)CC2)nn1.
What is the InChIKey of 3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one?
The InChIKey is DOAOMWUSDFLSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4N5O3S/c1-29-15-20(27-28-29)35(33,34)31-12-10-30(11-13-31)21(6-8-22(25,26)9-7-21)5-4-19(32)17-3-2-16(23)14-18(17)24/h2-3,14-15H,4-13H2,1H3.
What are the key properties of 3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one?
3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one has a molecular weight of 517.55 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 58561651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).