1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide

C23H23F3N2O — CID 42810113

IUPAC1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide
SMILESCCc1c(C)c(C(=O)NCc2ccc(F)cc2)n(Cc2ccc(F)cc2F)c1C
InChIInChI=1S/C23H23F3N2O/c1-4-20-14(2)22(23(29)27-12-16-5-8-18(24)9-6-16)28(15(20)3)13-17-7-10-19(25)11-21(17)26/h5-11H,4,12-13H2,1-3H3,(H,27,29)
InChIKeyJCHIBRGGAZBULI-UHFFFAOYSA-N
MW400.44 g/mol
LogP5.06
Rot. Bonds6

About 1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide

1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide (PubChem CID 42810113) has the molecular formula C23H23F3N2O and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide
PubChem CID42810113
Molecular FormulaC23H23F3N2O
Molecular Weight400.44 g/mol
Exact Mass400.18
IUPAC Name1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide
SMILESCCc1c(C)c(C(=O)NCc2ccc(F)cc2)n(Cc2ccc(F)cc2F)c1C
InChIInChI=1S/C23H23F3N2O/c1-4-20-14(2)22(23(29)27-12-16-5-8-18(24)9-6-16)28(15(20)3)13-17-7-10-19(25)11-21(17)26/h5-11H,4,12-13H2,1-3H3,(H,27,29)
InChIKeyJCHIBRGGAZBULI-UHFFFAOYSA-N
XLogP5.06
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxamide
CID 42810306
4-ethyl-1-[(2-fluorophenyl)methyl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)pyrrole-2-carboxamide
CID 24718292
4-[(2,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide
CID 7416009
1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide
CID 42792470
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
N-[2-(2,4-difluorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 110789003
N-[(2,4-difluorophenyl)methyl]-1,2-oxazole-5-carboxamide
CID 155823207
1-ethyl-N-[(4-fluorophenyl)methyl]-6-oxopyridine-2-carboxamide
CID 158947897
4-(chloromethyl)-N-[(2,4-difluorophenyl)methyl]benzamide
CID 62228707
N-[(2,4-difluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53333384
4-amino-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 65360048
1-[(2,4-difluorophenyl)methyl]-2,5-dimethylpyrrole
CID 19986378

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide (CID 42810113) is 1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide is CCc1c(C)c(C(=O)NCc2ccc(F)cc2)n(Cc2ccc(F)cc2F)c1C.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide?
The InChIKey is JCHIBRGGAZBULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O/c1-4-20-14(2)22(23(29)27-12-16-5-8-18(24)9-6-16)28(15(20)3)13-17-7-10-19(25)11-21(17)26/h5-11H,4,12-13H2,1-3H3,(H,27,29).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide?
1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 42810113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).