2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide

C22H26ClF5N6O3S — CID 54597871

IUPAC2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(C(F)(F)F)cc4Cl)CCC(F)(F)CC3)CC2)nn1
InChIInChI=1S/C22H26ClF5N6O3S/c1-32-13-18(30-31-32)38(36,37)34-10-8-33(9-11-34)20(4-6-21(24,25)7-5-20)14-29-19(35)16-3-2-15(12-17(16)23)22(26,27)28/h2-3,12-13H,4-11,14H2,1H3,(H,29,35)
InChIKeyMYHWPMSUZLVUEI-UHFFFAOYSA-N
MW585.00 g/mol
LogP3.17
Rot. Bonds6

About 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide

2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 54597871) has the molecular formula C22H26ClF5N6O3S and a molecular weight of 585.00 g/mol. Its IUPAC name is 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID54597871
Molecular FormulaC22H26ClF5N6O3S
Molecular Weight585.00 g/mol
Exact Mass584.14
IUPAC Name2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(C(F)(F)F)cc4Cl)CCC(F)(F)CC3)CC2)nn1
InChIInChI=1S/C22H26ClF5N6O3S/c1-32-13-18(30-31-32)38(36,37)34-10-8-33(9-11-34)20(4-6-21(24,25)7-5-20)14-29-19(35)16-3-2-15(12-17(16)23)22(26,27)28/h2-3,12-13H,4-11,14H2,1H3,(H,29,35)
InChIKeyMYHWPMSUZLVUEI-UHFFFAOYSA-N
XLogP3.17
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.00
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide (CID 54597871) is 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide is Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(C(F)(F)F)cc4Cl)CCC(F)(F)CC3)CC2)nn1.
What is the InChIKey of 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is MYHWPMSUZLVUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF5N6O3S/c1-32-13-18(30-31-32)38(36,37)34-10-8-33(9-11-34)20(4-6-21(24,25)7-5-20)14-29-19(35)16-3-2-15(12-17(16)23)22(26,27)28/h2-3,12-13H,4-11,14H2,1H3,(H,29,35).
What are the key properties of 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 585.00 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 54597871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).