2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide

C22H27ClF3N5O3S — CID 54764014

IUPAC2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide
SMILESCn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(F)cc4Cl)CCC(F)(F)CC3)CC2)c1
InChIInChI=1S/C22H27ClF3N5O3S/c1-29-13-19(28-15-29)35(33,34)31-10-8-30(9-11-31)21(4-6-22(25,26)7-5-21)14-27-20(32)17-3-2-16(24)12-18(17)23/h2-3,12-13,15H,4-11,14H2,1H3,(H,27,32)
InChIKeyQCIDEYLDAGNHRM-UHFFFAOYSA-N
MW534.00 g/mol
LogP2.90
Rot. Bonds6

About 2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide

2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide (PubChem CID 54764014) has the molecular formula C22H27ClF3N5O3S and a molecular weight of 534.00 g/mol. Its IUPAC name is 2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide
PubChem CID54764014
Molecular FormulaC22H27ClF3N5O3S
Molecular Weight534.00 g/mol
Exact Mass533.15
IUPAC Name2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide
SMILESCn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(F)cc4Cl)CCC(F)(F)CC3)CC2)c1
InChIInChI=1S/C22H27ClF3N5O3S/c1-29-13-19(28-15-29)35(33,34)31-10-8-30(9-11-31)21(4-6-22(25,26)7-5-21)14-27-20(32)17-3-2-16(24)12-18(17)23/h2-3,12-13,15H,4-11,14H2,1H3,(H,27,32)
InChIKeyQCIDEYLDAGNHRM-UHFFFAOYSA-N
XLogP2.90
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.00
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
CID 155546926
2,4-dimethyl-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
CID 89482813
2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide
CID 89483502
2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide
CID 54764091
2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide
CID 123214031
2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide
CID 162589871
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 89482488
2,6-dimethyl-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
CID 89483503
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide
CID 89482997
1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
CID 58561709
1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride
CID 159691787
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide (CID 54764014) is 2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide is Cn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(F)cc4Cl)CCC(F)(F)CC3)CC2)c1.
What is the InChIKey of 2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide?
The InChIKey is QCIDEYLDAGNHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N5O3S/c1-29-13-19(28-15-29)35(33,34)31-10-8-30(9-11-31)21(4-6-22(25,26)7-5-21)14-27-20(32)17-3-2-16(24)12-18(17)23/h2-3,12-13,15H,4-11,14H2,1H3,(H,27,32).
What are the key properties of 2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide?
2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide has a molecular weight of 534.00 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 54764014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).