2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid

C21H13Cl3F6N2O3 — CID 58270993

IUPAC2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C21H13Cl3F6N2O3/c22-13-4-10(5-14(23)17(13)24)19(21(28,29)30)6-15(32-8-19)9-1-2-11(12(3-9)20(25,26)27)18(35)31-7-16(33)34/h1-5H,6-8H2,(H,31,35)(H,33,34)
InChIKeyGDXMTLMWZPSCMN-UHFFFAOYSA-N
MW561.69 g/mol
LogP6.17
Rot. Bonds5

About 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid

2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid (PubChem CID 58270993) has the molecular formula C21H13Cl3F6N2O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid
PubChem CID58270993
Molecular FormulaC21H13Cl3F6N2O3
Molecular Weight561.69 g/mol
Exact Mass559.99
IUPAC Name2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C21H13Cl3F6N2O3/c22-13-4-10(5-14(23)17(13)24)19(21(28,29)30)6-15(32-8-19)9-1-2-11(12(3-9)20(25,26)27)18(35)31-7-16(33)34/h1-5H,6-8H2,(H,31,35)(H,33,34)
InChIKeyGDXMTLMWZPSCMN-UHFFFAOYSA-N
XLogP6.17
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[3,5-Bis(trifluoromethyl)benzoyl]amino]-3-(3,4-dichlorophenyl)butyl]-methylamino]acetic acid
CID 23567376
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 44512360
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide
CID 44512362
4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 46916469
4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 46916705
N-[4-{3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl}-2-(trifluoromethyl)benzoyl]glycine
CID 58270961
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
Methyl N-{4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-(trifluoromethyl)-benzoyl}glycinate
CID 58270969
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-(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 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid (CID 58270993) is 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid?
The InChIKey is GDXMTLMWZPSCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3F6N2O3/c22-13-4-10(5-14(23)17(13)24)19(21(28,29)30)6-15(32-8-19)9-1-2-11(12(3-9)20(25,26)27)18(35)31-7-16(33)34/h1-5H,6-8H2,(H,31,35)(H,33,34).
What are the key properties of 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid?
2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid has a molecular weight of 561.69 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 58270993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).