1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone

C25H20F9NO2S — CID 58270970

IUPAC1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone
SMILESCc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)CC1CS(=O)C1
InChIInChI=1S/C25H20F9NO2S/c1-13-4-15(2-3-19(13)21(36)5-14-10-38(37)11-14)20-9-22(12-35-20,25(32,33)34)16-6-17(23(26,27)28)8-18(7-16)24(29,30)31/h2-4,6-8,14H,5,9-12H2,1H3
InChIKeyUWCAEWKLBFKKOG-UHFFFAOYSA-N
MW569.49 g/mol
LogP6.68
Rot. Bonds5

About 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone

1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone (PubChem CID 58270970) has the molecular formula C25H20F9NO2S and a molecular weight of 569.49 g/mol. Its IUPAC name is 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone
PubChem CID58270970
Molecular FormulaC25H20F9NO2S
Molecular Weight569.49 g/mol
Exact Mass569.11
IUPAC Name1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone
SMILESCc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)CC1CS(=O)C1
InChIInChI=1S/C25H20F9NO2S/c1-13-4-15(2-3-19(13)21(36)5-14-10-38(37)11-14)20-9-22(12-35-20,25(32,33)34)16-6-17(23(26,27)28)8-18(7-16)24(29,30)31/h2-4,6-8,14H,5,9-12H2,1H3
InChIKeyUWCAEWKLBFKKOG-UHFFFAOYSA-N
XLogP6.68
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.49
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone?
The IUPAC name of 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone (CID 58270970) is 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone.
What is the SMILES notation for 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone?
The canonical SMILES for 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone is Cc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)CC1CS(=O)C1.
What is the InChIKey of 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone?
The InChIKey is UWCAEWKLBFKKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F9NO2S/c1-13-4-15(2-3-19(13)21(36)5-14-10-38(37)11-14)20-9-22(12-35-20,25(32,33)34)16-6-17(23(26,27)28)8-18(7-16)24(29,30)31/h2-4,6-8,14H,5,9-12H2,1H3.
What are the key properties of 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone?
1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone has a molecular weight of 569.49 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone is sourced from PubChem (CID 58270970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).