4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide

C22H19Cl2F3N2O2 — CID 54761563

IUPAC4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide
SMILESCc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1COC1
InChIInChI=1S/C22H19Cl2F3N2O2/c1-12-4-13(2-3-18(12)20(30)29-17-9-31-10-17)19-8-21(11-28-19,22(25,26)27)14-5-15(23)7-16(24)6-14/h2-7,17H,8-11H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyHLQDOTYIZJAPSC-NRFANRHFSA-N
MW471.31 g/mol
LogP5.12
Rot. Bonds4

About 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide

4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide (PubChem CID 54761563) has the molecular formula C22H19Cl2F3N2O2 and a molecular weight of 471.31 g/mol. Its IUPAC name is 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide
PubChem CID54761563
Molecular FormulaC22H19Cl2F3N2O2
Molecular Weight471.31 g/mol
Exact Mass470.08
IUPAC Name4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide
SMILESCc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1COC1
InChIInChI=1S/C22H19Cl2F3N2O2/c1-12-4-13(2-3-18(12)20(30)29-17-9-31-10-17)19-8-21(11-28-19,22(25,26)27)14-5-15(23)7-16(24)6-14/h2-7,17H,8-11H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyHLQDOTYIZJAPSC-NRFANRHFSA-N
XLogP5.12
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-methyl-N-(2-oxooxathiolan-4-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
CID 155415888
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
1-[4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]ethenol
CID 89286093
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(4R)-3-oxo-2-(3-phenylpropyl)-1,2-oxazolidin-4-yl]benzamide
CID 155653975
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387
4-[3-(2,6-dichloro-4-pyridinyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 56847178
2-methyl-N-[(1-oxothietan-3-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
CID 135184560
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide
CID 53241200
2-methyl-N-[(1-oxothietan-2-yl)methyl]-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzamide
CID 135184540
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[3-oxo-2-(2,2,2-trifluoroethyl)oxazinan-5-yl]benzamide
CID 123689308
N-[(1-cyanocyclopropyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzamide
CID 162774689

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide?
The IUPAC name of 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide (CID 54761563) is 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide is Cc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1COC1.
What is the InChIKey of 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide?
The InChIKey is HLQDOTYIZJAPSC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O2/c1-12-4-13(2-3-18(12)20(30)29-17-9-31-10-17)19-8-21(11-28-19,22(25,26)27)14-5-15(23)7-16(24)6-14/h2-7,17H,8-11H2,1H3,(H,29,30)/t21-/m0/s1.
What are the key properties of 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide?
4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide has a molecular weight of 471.31 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 54761563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).