2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide

C26H22Cl2F3N5O3S — CID 129143779

IUPAC2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(N3CCN(S(=O)(=O)c4c(Cl)cccc4C(F)(F)F)CC3)c(C#N)c2)cc1Cl
InChIInChI=1S/C26H22Cl2F3N5O3S/c1-34(2)25(37)19-7-6-16(13-22(19)28)18-12-17(14-32)24(33-15-18)35-8-10-36(11-9-35)40(38,39)23-20(26(29,30)31)4-3-5-21(23)27/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyZRRCPLLJZZWWJQ-UHFFFAOYSA-N
MW612.46 g/mol
LogP5.16
Rot. Bonds5

About 2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide

2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 129143779) has the molecular formula C26H22Cl2F3N5O3S and a molecular weight of 612.46 g/mol. Its IUPAC name is 2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide
PubChem CID129143779
Molecular FormulaC26H22Cl2F3N5O3S
Molecular Weight612.46 g/mol
Exact Mass611.08
IUPAC Name2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(N3CCN(S(=O)(=O)c4c(Cl)cccc4C(F)(F)F)CC3)c(C#N)c2)cc1Cl
InChIInChI=1S/C26H22Cl2F3N5O3S/c1-34(2)25(37)19-7-6-16(13-22(19)28)18-12-17(14-32)24(33-15-18)35-8-10-36(11-9-35)40(38,39)23-20(26(29,30)31)4-3-5-21(23)27/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyZRRCPLLJZZWWJQ-UHFFFAOYSA-N
XLogP5.16
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.46
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide (CID 129143779) is 2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cnc(N3CCN(S(=O)(=O)c4c(Cl)cccc4C(F)(F)F)CC3)c(C#N)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide?
The InChIKey is ZRRCPLLJZZWWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N5O3S/c1-34(2)25(37)19-7-6-16(13-22(19)28)18-12-17(14-32)24(33-15-18)35-8-10-36(11-9-35)40(38,39)23-20(26(29,30)31)4-3-5-21(23)27/h3-7,12-13,15H,8-11H2,1-2H3.
What are the key properties of 2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide?
2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 612.46 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129143779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).