1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone

C24H22Cl2F3NOS — CID 58498042

IUPAC1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC1(C)CSC1
InChIInChI=1S/C24H22Cl2F3NOS/c1-14-5-15(3-4-19(14)21(31)10-22(2)12-32-13-22)20-9-23(11-30-20,24(27,28)29)16-6-17(25)8-18(26)7-16/h3-8H,9-13H2,1-2H3
InChIKeyVCMFJVKQPCCZBM-UHFFFAOYSA-N
MW500.41 g/mol
LogP7.32
Rot. Bonds5

About 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone

1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone (PubChem CID 58498042) has the molecular formula C24H22Cl2F3NOS and a molecular weight of 500.41 g/mol. Its IUPAC name is 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
PubChem CID58498042
Molecular FormulaC24H22Cl2F3NOS
Molecular Weight500.41 g/mol
Exact Mass499.08
IUPAC Name1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC1(C)CSC1
InChIInChI=1S/C24H22Cl2F3NOS/c1-14-5-15(3-4-19(14)21(31)10-22(2)12-32-13-22)20-9-23(11-30-20,24(27,28)29)16-6-17(25)8-18(26)7-16/h3-8H,9-13H2,1-2H3
InChIKeyVCMFJVKQPCCZBM-UHFFFAOYSA-N
XLogP7.32
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 57.32
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-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone?
The IUPAC name of 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone (CID 58498042) is 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone.
What is the SMILES notation for 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone?
The canonical SMILES for 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone is Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC1(C)CSC1.
What is the InChIKey of 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone?
The InChIKey is VCMFJVKQPCCZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F3NOS/c1-14-5-15(3-4-19(14)21(31)10-22(2)12-32-13-22)20-9-23(11-30-20,24(27,28)29)16-6-17(25)8-18(26)7-16/h3-8H,9-13H2,1-2H3.
What are the key properties of 1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone?
1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone has a molecular weight of 500.41 g/mol, XLogP of 7.32, 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-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone is sourced from PubChem (CID 58498042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).