1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine

C18H18ClF4N3O4S — CID 35312361

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine
SMILESCOc1cc(F)c(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC
InChIInChI=1S/C18H18ClF4N3O4S/c1-29-14-8-13(20)16(9-15(14)30-2)31(27,28)26-5-3-25(4-6-26)17-12(19)7-11(10-24-17)18(21,22)23/h7-10H,3-6H2,1-2H3
InChIKeyDMCNMRGDXRKJEC-UHFFFAOYSA-N
MW483.87 g/mol
LogP3.42
Rot. Bonds5

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine (PubChem CID 35312361) has the molecular formula C18H18ClF4N3O4S and a molecular weight of 483.87 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine
PubChem CID35312361
Molecular FormulaC18H18ClF4N3O4S
Molecular Weight483.87 g/mol
Exact Mass483.06
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine
SMILESCOc1cc(F)c(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC
InChIInChI=1S/C18H18ClF4N3O4S/c1-29-14-8-13(20)16(9-15(14)30-2)31(27,28)26-5-3-25(4-6-26)17-12(19)7-11(10-24-17)18(21,22)23/h7-10H,3-6H2,1-2H3
InChIKeyDMCNMRGDXRKJEC-UHFFFAOYSA-N
XLogP3.42
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine (CID 35312361) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine is COc1cc(F)c(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine?
The InChIKey is DMCNMRGDXRKJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF4N3O4S/c1-29-14-8-13(20)16(9-15(14)30-2)31(27,28)26-5-3-25(4-6-26)17-12(19)7-11(10-24-17)18(21,22)23/h7-10H,3-6H2,1-2H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine has a molecular weight of 483.87 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 35312361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).