2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide

C21H15BrCl3F3N2OS — CID 58270985

IUPAC2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
SMILESO=C(NC1CSC1)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H15BrCl3F3N2OS/c22-14-3-10(1-2-13(14)19(31)30-12-7-32-8-12)17-6-20(9-29-17,21(26,27)28)11-4-15(23)18(25)16(24)5-11/h1-5,12H,6-9H2,(H,30,31)
InChIKeyFYJWEJJNCXHMKQ-UHFFFAOYSA-N
MW586.69 g/mol
LogP6.95
Rot. Bonds4

About 2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide

2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide (PubChem CID 58270985) has the molecular formula C21H15BrCl3F3N2OS and a molecular weight of 586.69 g/mol. Its IUPAC name is 2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
PubChem CID58270985
Molecular FormulaC21H15BrCl3F3N2OS
Molecular Weight586.69 g/mol
Exact Mass583.91
IUPAC Name2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
SMILESO=C(NC1CSC1)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H15BrCl3F3N2OS/c22-14-3-10(1-2-13(14)19(31)30-12-7-32-8-12)17-6-20(9-29-17,21(26,27)28)11-4-15(23)18(25)16(24)5-11/h1-5,12H,6-9H2,(H,30,31)
InChIKeyFYJWEJJNCXHMKQ-UHFFFAOYSA-N
XLogP6.95
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.95
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

4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide
CID 56643739
N-[2-oxo-2-(thietan-3-ylamino)ethyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide
CID 58270964
N-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide
CID 58270972
2-methyl-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]benzamide
CID 58270978
N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide
CID 58270980
N-(1,1-dioxothietan-3-yl)-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
CID 58270983
2-methyl-N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
CID 58270997
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide
CID 58271000
N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoro-methyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-(trifluoromethyl)benzamide
CID 58271002
4-[4-(3,5-dichloro-phenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrol-2-yl]-2-methyl-N-thietan-3-yl-benzamide
CID 66655309
4-[3-[chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 71273481
2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)benzamide
CID 71506754

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
The IUPAC name of 2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide (CID 58270985) is 2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide.
What is the SMILES notation for 2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
The canonical SMILES for 2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide is O=C(NC1CSC1)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
The InChIKey is FYJWEJJNCXHMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrCl3F3N2OS/c22-14-3-10(1-2-13(14)19(31)30-12-7-32-8-12)17-6-20(9-29-17,21(26,27)28)11-4-15(23)18(25)16(24)5-11/h1-5,12H,6-9H2,(H,30,31).
What are the key properties of 2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide?
2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide has a molecular weight of 586.69 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide is sourced from PubChem (CID 58270985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).