N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide

C22H18BrCl2F3N2O — CID 87568936

IUPACN-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br)C1CC1
InChIInChI=1S/C22H18BrCl2F3N2O/c23-18-5-13(3-4-14(18)10-29-20(31)12-1-2-12)19-9-21(11-30-19,22(26,27)28)15-6-16(24)8-17(25)7-15/h3-8,12H,1-2,9-11H2,(H,29,31)
InChIKeyRGSUCQPFNZAGAP-UHFFFAOYSA-N
MW534.20 g/mol
LogP6.48
Rot. Bonds5

About N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide

N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 87568936) has the molecular formula C22H18BrCl2F3N2O and a molecular weight of 534.20 g/mol. Its IUPAC name is N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID87568936
Molecular FormulaC22H18BrCl2F3N2O
Molecular Weight534.20 g/mol
Exact Mass531.99
IUPAC NameN-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br)C1CC1
InChIInChI=1S/C22H18BrCl2F3N2O/c23-18-5-13(3-4-14(18)10-29-20(31)12-1-2-12)19-9-21(11-30-19,22(26,27)28)15-6-16(24)8-17(25)7-15/h3-8,12H,1-2,9-11H2,(H,29,31)
InChIKeyRGSUCQPFNZAGAP-UHFFFAOYSA-N
XLogP6.48
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.20
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide (CID 87568936) is N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br)C1CC1.
What is the InChIKey of N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is RGSUCQPFNZAGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrCl2F3N2O/c23-18-5-13(3-4-14(18)10-29-20(31)12-1-2-12)19-9-21(11-30-19,22(26,27)28)15-6-16(24)8-17(25)7-15/h3-8,12H,1-2,9-11H2,(H,29,31).
What are the key properties of N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide?
N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 534.20 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 87568936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).