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

C22H18BrF7N2O — CID 87090940

IUPACN-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(C2=NCC(c3cc(F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C22H18BrF7N2O/c1-2-19(33)31-10-13-4-3-12(5-17(13)23)18-9-20(11-32-18,22(28,29)30)14-6-15(21(25,26)27)8-16(24)7-14/h3-8H,2,9-11H2,1H3,(H,31,33)
InChIKeyCGKPFSPIXLYULZ-UHFFFAOYSA-N
MW539.29 g/mol
LogP6.33
Rot. Bonds5

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

N-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide (PubChem CID 87090940) has the molecular formula C22H18BrF7N2O and a molecular weight of 539.29 g/mol. Its IUPAC name is N-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
PubChem CID87090940
Molecular FormulaC22H18BrF7N2O
Molecular Weight539.29 g/mol
Exact Mass538.05
IUPAC NameN-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(C2=NCC(c3cc(F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C22H18BrF7N2O/c1-2-19(33)31-10-13-4-3-12(5-17(13)23)18-9-20(11-32-18,22(28,29)30)14-6-15(21(25,26)27)8-16(24)7-14/h3-8H,2,9-11H2,1H3,(H,31,33)
InChIKeyCGKPFSPIXLYULZ-UHFFFAOYSA-N
XLogP6.33
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.29
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-{2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]benzyl}acetamide
CID 44183261
N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide
CID 56646827
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide
CID 58271000
N-[[2-bromo-4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
CID 87090886
N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]propanamide
CID 87090950
N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide
CID 88578650
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide
CID 88943109
N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]naphthalen-1-yl]methyl]propanamide
CID 117772632
tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate
CID 123429032
2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 123787914
tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]carbamate
CID 140214650
N-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]-2-cyclopropylacetamide
CID 140214670

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide?
The IUPAC name of N-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide (CID 87090940) is N-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide is CCC(=O)NCc1ccc(C2=NCC(c3cc(F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide?
The InChIKey is CGKPFSPIXLYULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF7N2O/c1-2-19(33)31-10-13-4-3-12(5-17(13)23)18-9-20(11-32-18,22(28,29)30)14-6-15(21(25,26)27)8-16(24)7-14/h3-8H,2,9-11H2,1H3,(H,31,33).
What are the key properties of N-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide?
N-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide has a molecular weight of 539.29 g/mol, XLogP of 6.33, 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-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 87090940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).