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

C22H15Cl3F6N2O3S — CID 58270972

IUPACN-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC1CS(=O)(=O)C1)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C22H15Cl3F6N2O3S/c23-15-4-11(5-16(24)18(15)25)20(22(29,30)31)6-17(32-9-20)10-1-2-13(14(3-10)21(26,27)28)19(34)33-12-7-37(35,36)8-12/h1-5,12H,6-9H2,(H,33,34)
InChIKeyFWWVHCPSJYAWDQ-UHFFFAOYSA-N
MW607.79 g/mol
LogP5.89
Rot. Bonds4

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

N-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide (PubChem CID 58270972) has the molecular formula C22H15Cl3F6N2O3S and a molecular weight of 607.79 g/mol. Its IUPAC name is N-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide
PubChem CID58270972
Molecular FormulaC22H15Cl3F6N2O3S
Molecular Weight607.79 g/mol
Exact Mass605.98
IUPAC NameN-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC1CS(=O)(=O)C1)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C22H15Cl3F6N2O3S/c23-15-4-11(5-16(24)18(15)25)20(22(29,30)31)6-17(32-9-20)10-1-2-13(14(3-10)21(26,27)28)19(34)33-12-7-37(35,36)8-12/h1-5,12H,6-9H2,(H,33,34)
InChIKeyFWWVHCPSJYAWDQ-UHFFFAOYSA-N
XLogP5.89
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.79
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methyl-benzamide
CID 54759939
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
CID 52912213
4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
CID 54759938
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
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-bromo-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
CID 58270985
2-[[4-[3-(3,4,5-Trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid
CID 58270993
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
CID 58270995
2-methyl-N-(1-oxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
CID 58270997
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

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide (CID 58270972) is N-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide is O=C(NC1CS(=O)(=O)C1)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of N-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is FWWVHCPSJYAWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3F6N2O3S/c23-15-4-11(5-16(24)18(15)25)20(22(29,30)31)6-17(32-9-20)10-1-2-13(14(3-10)21(26,27)28)19(34)33-12-7-37(35,36)8-12/h1-5,12H,6-9H2,(H,33,34).
What are the key properties of N-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide?
N-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 607.79 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 58270972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).