[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone

C22H20F3N3O3S — CID 67324636

IUPAC[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN1C(=O)c1ccc2cccnc2c1
InChIInChI=1S/C22H20F3N3O3S/c1-15-14-27(32(30,31)19-8-6-18(7-9-19)22(23,24)25)11-12-28(15)21(29)17-5-4-16-3-2-10-26-20(16)13-17/h2-10,13,15H,11-12,14H2,1H3/t15-/m0/s1
InChIKeyVUILJMXNDIQVIA-HNNXBMFYSA-N
MW463.48 g/mol
LogP3.79
Rot. Bonds3

About [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone

[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone (PubChem CID 67324636) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone.

Molecular Properties

Compound Name[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone
PubChem CID67324636
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Name[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN1C(=O)c1ccc2cccnc2c1
InChIInChI=1S/C22H20F3N3O3S/c1-15-14-27(32(30,31)19-8-6-18(7-9-19)22(23,24)25)11-12-28(15)21(29)17-5-4-16-3-2-10-26-20(16)13-17/h2-10,13,15H,11-12,14H2,1H3/t15-/m0/s1
InChIKeyVUILJMXNDIQVIA-HNNXBMFYSA-N
XLogP3.79
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone?
The IUPAC name of [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone (CID 67324636) is [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone.
What is the SMILES notation for [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone?
The canonical SMILES for [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone is C[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN1C(=O)c1ccc2cccnc2c1.
What is the InChIKey of [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone?
The InChIKey is VUILJMXNDIQVIA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c1-15-14-27(32(30,31)19-8-6-18(7-9-19)22(23,24)25)11-12-28(15)21(29)17-5-4-16-3-2-10-26-20(16)13-17/h2-10,13,15H,11-12,14H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone?
[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone has a molecular weight of 463.48 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinolin-7-ylmethanone is sourced from PubChem (CID 67324636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).