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

C23H29ClF3N5O3S — CID 58561933

IUPAC1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
SMILESCc1ccc(C(=O)CCC2(N3CCN(S(=O)(=O)c4cn(C)nn4)CC3)CCC(F)(F)CC2)c(Cl)c1F
InChIInChI=1S/C23H29ClF3N5O3S/c1-16-3-4-17(20(24)21(16)25)18(33)5-6-22(7-9-23(26,27)10-8-22)31-11-13-32(14-12-31)36(34,35)19-15-30(2)29-28-19/h3-4,15H,5-14H2,1-2H3
InChIKeyYOPMFYXYNDDHSY-UHFFFAOYSA-N
MW548.03 g/mol
LogP3.83
Rot. Bonds7

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

1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one (PubChem CID 58561933) has the molecular formula C23H29ClF3N5O3S and a molecular weight of 548.03 g/mol. Its IUPAC name is 1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
PubChem CID58561933
Molecular FormulaC23H29ClF3N5O3S
Molecular Weight548.03 g/mol
Exact Mass547.16
IUPAC Name1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
SMILESCc1ccc(C(=O)CCC2(N3CCN(S(=O)(=O)c4cn(C)nn4)CC3)CCC(F)(F)CC2)c(Cl)c1F
InChIInChI=1S/C23H29ClF3N5O3S/c1-16-3-4-17(20(24)21(16)25)18(33)5-6-22(7-9-23(26,27)10-8-22)31-11-13-32(14-12-31)36(34,35)19-15-30(2)29-28-19/h3-4,15H,5-14H2,1-2H3
InChIKeyYOPMFYXYNDDHSY-UHFFFAOYSA-N
XLogP3.83
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.03
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one
CID 58561791
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-[3-methyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
CID 159754021
3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride
CID 160670109
1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561671
1-(4-chloro-2-fluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561798
1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
CID 58561709
4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile
CID 58561907
1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride
CID 159691787
1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride
CID 161279249
2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide
CID 54764091
1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561669
3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one
CID 58561946

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one?
The IUPAC name of 1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one (CID 58561933) is 1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one.
What is the SMILES notation for 1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one?
The canonical SMILES for 1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one is Cc1ccc(C(=O)CCC2(N3CCN(S(=O)(=O)c4cn(C)nn4)CC3)CCC(F)(F)CC2)c(Cl)c1F.
What is the InChIKey of 1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one?
The InChIKey is YOPMFYXYNDDHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF3N5O3S/c1-16-3-4-17(20(24)21(16)25)18(33)5-6-22(7-9-23(26,27)10-8-22)31-11-13-32(14-12-31)36(34,35)19-15-30(2)29-28-19/h3-4,15H,5-14H2,1-2H3.
What are the key properties of 1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one?
1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one has a molecular weight of 548.03 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one is sourced from PubChem (CID 58561933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).