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

C21H26ClF3N6O3S — CID 54763934

IUPAC2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide
SMILESCn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(F)cc4Cl)CCC(F)(F)CC3)CC2)nn1
InChIInChI=1S/C21H26ClF3N6O3S/c1-29-13-18(27-28-29)35(33,34)31-10-8-30(9-11-31)20(4-6-21(24,25)7-5-20)14-26-19(32)16-3-2-15(23)12-17(16)22/h2-3,12-13H,4-11,14H2,1H3,(H,26,32)
InChIKeyWVFMVRCDAYHCFP-UHFFFAOYSA-N
MW534.99 g/mol
LogP2.29
Rot. Bonds6

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

2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide (PubChem CID 54763934) has the molecular formula C21H26ClF3N6O3S and a molecular weight of 534.99 g/mol. Its IUPAC name is 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide
PubChem CID54763934
Molecular FormulaC21H26ClF3N6O3S
Molecular Weight534.99 g/mol
Exact Mass534.14
IUPAC Name2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide
SMILESCn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(F)cc4Cl)CCC(F)(F)CC3)CC2)nn1
InChIInChI=1S/C21H26ClF3N6O3S/c1-29-13-18(27-28-29)35(33,34)31-10-8-30(9-11-31)20(4-6-21(24,25)7-5-20)14-26-19(32)16-3-2-15(23)12-17(16)22/h2-3,12-13H,4-11,14H2,1H3,(H,26,32)
InChIKeyWVFMVRCDAYHCFP-UHFFFAOYSA-N
XLogP2.29
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.99
LogP ≤ 52.29
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-fluorobenzamide?
The IUPAC name of 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide (CID 54763934) is 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide is Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(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-fluorobenzamide?
The InChIKey is WVFMVRCDAYHCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N6O3S/c1-29-13-18(27-28-29)35(33,34)31-10-8-30(9-11-31)20(4-6-21(24,25)7-5-20)14-26-19(32)16-3-2-15(23)12-17(16)22/h2-3,12-13H,4-11,14H2,1H3,(H,26,32).
What are the key properties of 2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide?
2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide has a molecular weight of 534.99 g/mol, XLogP of 2.29, 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-fluorobenzamide is sourced from PubChem (CID 54763934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).