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

C25H25ClF3N5O4S — CID 145309748

IUPAC4-[5-amino-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(N3CCN(S(=O)(=O)c4ccccc4OC(F)(F)F)CC3)c(N)c2)cc1Cl
InChIInChI=1S/C25H25ClF3N5O4S/c1-32(2)24(35)18-8-7-16(13-19(18)26)17-14-20(30)23(31-15-17)33-9-11-34(12-10-33)39(36,37)22-6-4-3-5-21(22)38-25(27,28)29/h3-8,13-15H,9-12,30H2,1-2H3
InChIKeyKOXBFPWQZCIIQW-UHFFFAOYSA-N
MW584.02 g/mol
LogP4.10
Rot. Bonds6

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

4-[5-amino-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide (PubChem CID 145309748) has the molecular formula C25H25ClF3N5O4S and a molecular weight of 584.02 g/mol. Its IUPAC name is 4-[5-amino-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-amino-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide
PubChem CID145309748
Molecular FormulaC25H25ClF3N5O4S
Molecular Weight584.02 g/mol
Exact Mass583.13
IUPAC Name4-[5-amino-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(N3CCN(S(=O)(=O)c4ccccc4OC(F)(F)F)CC3)c(N)c2)cc1Cl
InChIInChI=1S/C25H25ClF3N5O4S/c1-32(2)24(35)18-8-7-16(13-19(18)26)17-14-20(30)23(31-15-17)33-9-11-34(12-10-33)39(36,37)22-6-4-3-5-21(22)38-25(27,28)29/h3-8,13-15H,9-12,30H2,1-2H3
InChIKeyKOXBFPWQZCIIQW-UHFFFAOYSA-N
XLogP4.10
TPSA109.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.02
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-amino-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide (CID 145309748) is 4-[5-amino-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-amino-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-amino-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cnc(N3CCN(S(=O)(=O)c4ccccc4OC(F)(F)F)CC3)c(N)c2)cc1Cl.
What is the InChIKey of 4-[5-amino-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide?
The InChIKey is KOXBFPWQZCIIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O4S/c1-32(2)24(35)18-8-7-16(13-19(18)26)17-14-20(30)23(31-15-17)33-9-11-34(12-10-33)39(36,37)22-6-4-3-5-21(22)38-25(27,28)29/h3-8,13-15H,9-12,30H2,1-2H3.
What are the key properties of 4-[5-amino-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide?
4-[5-amino-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide has a molecular weight of 584.02 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 145309748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).