1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one

C24H32ClF5N2O3S — CID 58561901

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccc(C(F)(F)F)cc3Cl)CCC(F)(F)CC2)C(C)C1
InChIInChI=1S/C24H32ClF5N2O3S/c1-3-14-36(34,35)31-12-13-32(17(2)16-31)22(8-10-23(26,27)11-9-22)7-6-21(33)19-5-4-18(15-20(19)25)24(28,29)30/h4-5,15,17H,3,6-14,16H2,1-2H3
InChIKeyFUNHGNUKXPGOBT-UHFFFAOYSA-N
MW559.04 g/mol
LogP6.02
Rot. Bonds8

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one (PubChem CID 58561901) has the molecular formula C24H32ClF5N2O3S and a molecular weight of 559.04 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
PubChem CID58561901
Molecular FormulaC24H32ClF5N2O3S
Molecular Weight559.04 g/mol
Exact Mass558.17
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccc(C(F)(F)F)cc3Cl)CCC(F)(F)CC2)C(C)C1
InChIInChI=1S/C24H32ClF5N2O3S/c1-3-14-36(34,35)31-12-13-32(17(2)16-31)22(8-10-23(26,27)11-9-22)7-6-21(33)19-5-4-18(15-20(19)25)24(28,29)30/h4-5,15,17H,3,6-14,16H2,1-2H3
InChIKeyFUNHGNUKXPGOBT-UHFFFAOYSA-N
XLogP6.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.04
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158146013
1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561671
2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 89482763
1-(4-chloro-2-fluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561798
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
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 89482488
1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 157299313
1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2,5-dimethyl-4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-4,4-difluorocyclohexyl]propan-1-one
CID 159610771
1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561669
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-(2,6-difluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561656
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 160521680

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one (CID 58561901) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one is CCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccc(C(F)(F)F)cc3Cl)CCC(F)(F)CC2)C(C)C1.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
The InChIKey is FUNHGNUKXPGOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClF5N2O3S/c1-3-14-36(34,35)31-12-13-32(17(2)16-31)22(8-10-23(26,27)11-9-22)7-6-21(33)19-5-4-18(15-20(19)25)24(28,29)30/h4-5,15,17H,3,6-14,16H2,1-2H3.
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one?
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one has a molecular weight of 559.04 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one is sourced from PubChem (CID 58561901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).