methyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate

C20H16F3NO4S — CID 23370400

IUPACmethyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(C(F)(F)F)cn2)=C1
InChIInChI=1S/C20H16F3NO4S/c1-28-19(25)13-9-16(12-3-6-15(7-4-12)29(2,26)27)17(10-13)18-8-5-14(11-24-18)20(21,22)23/h3-11,13H,1-2H3
InChIKeyBMCSMSGUWXNFAG-UHFFFAOYSA-N
MW423.41 g/mol
LogP3.77
Rot. Bonds4

About methyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate

methyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate (PubChem CID 23370400) has the molecular formula C20H16F3NO4S and a molecular weight of 423.41 g/mol. Its IUPAC name is methyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate
PubChem CID23370400
Molecular FormulaC20H16F3NO4S
Molecular Weight423.41 g/mol
Exact Mass423.08
IUPAC Namemethyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(C(F)(F)F)cn2)=C1
InChIInChI=1S/C20H16F3NO4S/c1-28-19(25)13-9-16(12-3-6-15(7-4-12)29(2,26)27)17(10-13)18-8-5-14(11-24-18)20(21,22)23/h3-11,13H,1-2H3
InChIKeyBMCSMSGUWXNFAG-UHFFFAOYSA-N
XLogP3.77
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate?
The IUPAC name of methyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate (CID 23370400) is methyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate is COC(=O)C1C=C(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(C(F)(F)F)cn2)=C1.
What is the InChIKey of methyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate?
The InChIKey is BMCSMSGUWXNFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4S/c1-28-19(25)13-9-16(12-3-6-15(7-4-12)29(2,26)27)17(10-13)18-8-5-14(11-24-18)20(21,22)23/h3-11,13H,1-2H3.
What are the key properties of methyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate?
methyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate has a molecular weight of 423.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-2,4-diene-1-carboxylate is sourced from PubChem (CID 23370400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).