4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine

C39H31Br2Cl4F6N3O — CID 158788752

IUPAC4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine
SMILESCC(=O)CCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H17BrCl2F3NO.C18H14BrCl2F3N2/c1-12(29)2-3-13-4-5-14(6-18(13)22)19-10-20(11-28-19,21(25,26)27)15-7-16(23)9-17(24)8-15;19-15-3-10(1-2-11(15)8-25)16-7-17(9-26-16,18(22,23)24)12-4-13(20)6-14(21)5-12/h4-9H,2-3,10-11H2,1H3;1-6H,7-9,25H2
InChIKeyIRZWDKSWKQXDBP-UHFFFAOYSA-N
MW973.30 g/mol
LogP12.88
Rot. Bonds8

About 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine

4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine (PubChem CID 158788752) has the molecular formula C39H31Br2Cl4F6N3O and a molecular weight of 973.30 g/mol. Its IUPAC name is 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine.

Molecular Properties

Compound Name4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine
PubChem CID158788752
Molecular FormulaC39H31Br2Cl4F6N3O
Molecular Weight973.30 g/mol
Exact Mass968.95
IUPAC Name4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine
SMILESCC(=O)CCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H17BrCl2F3NO.C18H14BrCl2F3N2/c1-12(29)2-3-13-4-5-14(6-18(13)22)19-10-20(11-28-19,21(25,26)27)15-7-16(23)9-17(24)8-15;19-15-3-10(1-2-11(15)8-25)16-7-17(9-26-16,18(22,23)24)12-4-13(20)6-14(21)5-12/h4-9H,2-3,10-11H2,1H3;1-6H,7-9,25H2
InChIKeyIRZWDKSWKQXDBP-UHFFFAOYSA-N
XLogP12.88
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.30
LogP ≤ 512.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine with MolForge

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Related Compounds

N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide
CID 58092110
[2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
CID 87167175
[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate
CID 86664622
[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine
CID 58092075
3-(3,5-dichlorophenyl)-5-phenyl-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 141437549
2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
CID 87168052
1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol
CID 89286093
5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine
CID 58200136
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
N-[[2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
CID 123495545
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine?
The IUPAC name of 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine (CID 158788752) is 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine.
What is the SMILES notation for 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine?
The canonical SMILES for 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine is CC(=O)CCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine?
The InChIKey is IRZWDKSWKQXDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2F3NO.C18H14BrCl2F3N2/c1-12(29)2-3-13-4-5-14(6-18(13)22)19-10-20(11-28-19,21(25,26)27)15-7-16(23)9-17(24)8-15;19-15-3-10(1-2-11(15)8-25)16-7-17(9-26-16,18(22,23)24)12-4-13(20)6-14(21)5-12/h4-9H,2-3,10-11H2,1H3;1-6H,7-9,25H2.
What are the key properties of 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine?
4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine has a molecular weight of 973.30 g/mol, XLogP of 12.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine is sourced from PubChem (CID 158788752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).