4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile

C38H19Cl6F12N3O2 — CID 158053818

IUPAC4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F.O=C(O)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C19H9Cl3F6N2.C19H10Cl3F6NO2/c20-13-4-11(5-14(21)16(13)22)17(19(26,27)28)6-15(30-8-17)9-1-2-10(7-29)12(3-9)18(23,24)25;20-12-4-9(5-13(21)15(12)22)17(19(26,27)28)6-14(29-7-17)8-1-2-10(16(30)31)11(3-8)18(23,24)25/h1-5H,6,8H2;1-5H,6-7H2,(H,30,31)
InChIKeyFJUKPGDKSBKDQB-UHFFFAOYSA-N
MW990.28 g/mol
LogP14.29
Rot. Bonds5

About 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 158053818) has the molecular formula C38H19Cl6F12N3O2 and a molecular weight of 990.28 g/mol. Its IUPAC name is 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID158053818
Molecular FormulaC38H19Cl6F12N3O2
Molecular Weight990.28 g/mol
Exact Mass986.94
IUPAC Name4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F.O=C(O)c1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C19H9Cl3F6N2.C19H10Cl3F6NO2/c20-13-4-11(5-14(21)16(13)22)17(19(26,27)28)6-15(30-8-17)9-1-2-10(7-29)12(3-9)18(23,24)25;20-12-4-9(5-13(21)15(12)22)17(19(26,27)28)6-14(29-7-17)8-1-2-10(16(30)31)11(3-8)18(23,24)25/h1-5H,6,8H2;1-5H,6-7H2,(H,30,31)
InChIKeyFJUKPGDKSBKDQB-UHFFFAOYSA-N
XLogP14.29
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.28
LogP ≤ 514.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

5-phenyl-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 141437572
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide
CID 58270982
2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
CID 87168052
N-[[2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
CID 123495545
[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]hydrazine
CID 87424545
1-[3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]ethanone
CID 90013786
2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
CID 135184540
1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol
CID 89286093
2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
CID 155415888
N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide
CID 162774689
2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
CID 135184560
3-(3,5-dichlorophenyl)-5-phenyl-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 141437549

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile (CID 158053818) is 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F.O=C(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 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FJUKPGDKSBKDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl3F6N2.C19H10Cl3F6NO2/c20-13-4-11(5-14(21)16(13)22)17(19(26,27)28)6-15(30-8-17)9-1-2-10(7-29)12(3-9)18(23,24)25;20-12-4-9(5-13(21)15(12)22)17(19(26,27)28)6-14(29-7-17)8-1-2-10(16(30)31)11(3-8)18(23,24)25/h1-5H,6,8H2;1-5H,6-7H2,(H,30,31).
What are the key properties of 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 990.28 g/mol, XLogP of 14.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoic acid;4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 158053818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).