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

C25H20F9NOS — CID 58270994

IUPAC1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone
SMILESCc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)CC1CSC1
InChIInChI=1S/C25H20F9NOS/c1-13-4-15(2-3-19(13)21(36)5-14-10-37-11-14)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
InChIKeyCXMLRGALNCMYBN-UHFFFAOYSA-N
MW553.49 g/mol
LogP7.66
Rot. Bonds5

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

1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone (PubChem CID 58270994) has the molecular formula C25H20F9NOS and a molecular weight of 553.49 g/mol. Its IUPAC name is 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone
PubChem CID58270994
Molecular FormulaC25H20F9NOS
Molecular Weight553.49 g/mol
Exact Mass553.11
IUPAC Name1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone
SMILESCc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)CC1CSC1
InChIInChI=1S/C25H20F9NOS/c1-13-4-15(2-3-19(13)21(36)5-14-10-37-11-14)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
InChIKeyCXMLRGALNCMYBN-UHFFFAOYSA-N
XLogP7.66
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone
CID 58270966
1-[4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone
CID 58270967
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
1-[4-[3-[3,5-Bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1,1-dioxothietan-3-yl)ethanone
CID 58270984
1-[4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(1-oxothietan-3-yl)ethanone
CID 58498030
1-[4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
CID 58498042
3-(2-Propylsulfanylethylimino)-1,3-bis[4-(trifluoromethyl)phenyl]propan-1-one
CID 123339655
6-[3,4-Bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane
CID 144504125
6-[3,4-Bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one
CID 144504126
1-[4-[3-(3,5-Dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone
CID 160388086
1-[4-[3-(3,5-Dichlorophenyl)-3-methyl-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
CID 160949571

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-(thietan-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-(thietan-3-yl)ethanone (CID 58270994) is 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(thietan-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-(thietan-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-(thietan-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)CC1CSC1.
What is the InChIKey of 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone?
The InChIKey is CXMLRGALNCMYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F9NOS/c1-13-4-15(2-3-19(13)21(36)5-14-10-37-11-14)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-(thietan-3-yl)ethanone?
1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone has a molecular weight of 553.49 g/mol, XLogP of 7.66, 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-(thietan-3-yl)ethanone is sourced from PubChem (CID 58270994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).