2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine

C24H24ClF3N4O5S — CID 46082158

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine
SMILESCOc1cc(-c2ccnc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C24H24ClF3N4O5S/c1-35-19-12-15(13-20(36-2)22(19)37-3)18-6-7-29-23(30-18)31-8-10-32(11-9-31)38(33,34)21-5-4-16(14-17(21)25)24(26,27)28/h4-7,12-14H,8-11H2,1-3H3
InChIKeyLCTUZOZAJCRECP-UHFFFAOYSA-N
MW572.99 g/mol
LogP4.35
Rot. Bonds7

About 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine

2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine (PubChem CID 46082158) has the molecular formula C24H24ClF3N4O5S and a molecular weight of 572.99 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine
PubChem CID46082158
Molecular FormulaC24H24ClF3N4O5S
Molecular Weight572.99 g/mol
Exact Mass572.11
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine
SMILESCOc1cc(-c2ccnc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C24H24ClF3N4O5S/c1-35-19-12-15(13-20(36-2)22(19)37-3)18-6-7-29-23(30-18)31-8-10-32(11-9-31)38(33,34)21-5-4-16(14-17(21)25)24(26,27)28/h4-7,12-14H,8-11H2,1-3H3
InChIKeyLCTUZOZAJCRECP-UHFFFAOYSA-N
XLogP4.35
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.99
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine (CID 46082158) is 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine is COc1cc(-c2ccnc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)CC3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine?
The InChIKey is LCTUZOZAJCRECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O5S/c1-35-19-12-15(13-20(36-2)22(19)37-3)18-6-7-29-23(30-18)31-8-10-32(11-9-31)38(33,34)21-5-4-16(14-17(21)25)24(26,27)28/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine?
2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine has a molecular weight of 572.99 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine is sourced from PubChem (CID 46082158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).