2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide

C23H20Cl3F3N2O2S — CID 135184560

IUPAC2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
SMILESCc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC1CS(=O)C1
InChIInChI=1S/C23H20Cl3F3N2O2S/c1-12-4-14(2-3-16(12)21(32)30-8-13-9-34(33)10-13)19-7-22(11-31-19,23(27,28)29)15-5-17(24)20(26)18(25)6-15/h2-6,13H,7-11H2,1H3,(H,30,32)
InChIKeyPPNZNOMIDOOKIP-UHFFFAOYSA-N
MW551.85 g/mol
LogP5.76
Rot. Bonds5

About 2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide

2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide (PubChem CID 135184560) has the molecular formula C23H20Cl3F3N2O2S and a molecular weight of 551.85 g/mol. Its IUPAC name is 2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
PubChem CID135184560
Molecular FormulaC23H20Cl3F3N2O2S
Molecular Weight551.85 g/mol
Exact Mass550.03
IUPAC Name2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
SMILESCc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC1CS(=O)C1
InChIInChI=1S/C23H20Cl3F3N2O2S/c1-12-4-14(2-3-16(12)21(32)30-8-13-9-34(33)10-13)19-7-22(11-31-19,23(27,28)29)15-5-17(24)20(26)18(25)6-15/h2-6,13H,7-11H2,1H3,(H,30,32)
InChIKeyPPNZNOMIDOOKIP-UHFFFAOYSA-N
XLogP5.76
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.85
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
CID 135184540
2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
CID 155415888
N-[[2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
CID 123495545
4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 56847178
N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide
CID 162774689
4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide
CID 54761563
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide
CID 118219262
4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide
CID 89253503
1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol
CID 89286093
1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone
CID 90013786
1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea
CID 56959085
2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide
CID 89444634

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
The IUPAC name of 2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide (CID 135184560) is 2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
The canonical SMILES for 2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide is Cc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC1CS(=O)C1.
What is the InChIKey of 2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
The InChIKey is PPNZNOMIDOOKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3F3N2O2S/c1-12-4-14(2-3-16(12)21(32)30-8-13-9-34(33)10-13)19-7-22(11-31-19,23(27,28)29)15-5-17(24)20(26)18(25)6-15/h2-6,13H,7-11H2,1H3,(H,30,32).
What are the key properties of 2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide has a molecular weight of 551.85 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide is sourced from PubChem (CID 135184560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).