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

C23H28ClF5N6O3S — CID 54763935

IUPAC2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1ccc(C(F)(F)F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCC(F)(F)CC1
InChIInChI=1S/C23H28ClF5N6O3S/c1-15(30-20(36)17-4-3-16(13-18(17)24)23(27,28)29)21(5-7-22(25,26)8-6-21)34-9-11-35(12-10-34)39(37,38)19-14-33(2)32-31-19/h3-4,13-15H,5-12H2,1-2H3,(H,30,36)
InChIKeyPQOKXTSDKPMYSU-UHFFFAOYSA-N
MW599.03 g/mol
LogP3.56
Rot. Bonds6

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

2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 54763935) has the molecular formula C23H28ClF5N6O3S and a molecular weight of 599.03 g/mol. Its IUPAC name is 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID54763935
Molecular FormulaC23H28ClF5N6O3S
Molecular Weight599.03 g/mol
Exact Mass598.16
IUPAC Name2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1ccc(C(F)(F)F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCC(F)(F)CC1
InChIInChI=1S/C23H28ClF5N6O3S/c1-15(30-20(36)17-4-3-16(13-18(17)24)23(27,28)29)21(5-7-22(25,26)8-6-21)34-9-11-35(12-10-34)39(37,38)19-14-33(2)32-31-19/h3-4,13-15H,5-12H2,1-2H3,(H,30,36)
InChIKeyPQOKXTSDKPMYSU-UHFFFAOYSA-N
XLogP3.56
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.03
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide (CID 54763935) is 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide is CC(NC(=O)c1ccc(C(F)(F)F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCC(F)(F)CC1.
What is the InChIKey of 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is PQOKXTSDKPMYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF5N6O3S/c1-15(30-20(36)17-4-3-16(13-18(17)24)23(27,28)29)21(5-7-22(25,26)8-6-21)34-9-11-35(12-10-34)39(37,38)19-14-33(2)32-31-19/h3-4,13-15H,5-12H2,1-2H3,(H,30,36).
What are the key properties of 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide?
2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 599.03 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 54763935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).