N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide

C21H18FN3O — CID 154858264

IUPACN-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCC(NC(=O)c1ccc(-c2ccc(F)cc2)n1C)c1ccc(C#N)cc1
InChIInChI=1S/C21H18FN3O/c1-14(16-5-3-15(13-23)4-6-16)24-21(26)20-12-11-19(25(20)2)17-7-9-18(22)10-8-17/h3-12,14H,1-2H3,(H,24,26)
InChIKeyNFMBUACNDRASIS-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.19
Rot. Bonds4

About N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide

N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 154858264) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide
PubChem CID154858264
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC NameN-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCC(NC(=O)c1ccc(-c2ccc(F)cc2)n1C)c1ccc(C#N)cc1
InChIInChI=1S/C21H18FN3O/c1-14(16-5-3-15(13-23)4-6-16)24-21(26)20-12-11-19(25(20)2)17-7-9-18(22)10-8-17/h3-12,14H,1-2H3,(H,24,26)
InChIKeyNFMBUACNDRASIS-UHFFFAOYSA-N
XLogP4.19
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide
CID 60736786
N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 134005322
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 56811633
4-cyano-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 43010261
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide
CID 89003540
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
N-(4-cyanophenyl)-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 174832757
4,5-dibromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-carboxamide
CID 47161738
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide (CID 154858264) is N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide is CC(NC(=O)c1ccc(-c2ccc(F)cc2)n1C)c1ccc(C#N)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is NFMBUACNDRASIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-14(16-5-3-15(13-23)4-6-16)24-21(26)20-12-11-19(25(20)2)17-7-9-18(22)10-8-17/h3-12,14H,1-2H3,(H,24,26).
What are the key properties of N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide?
N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 154858264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).