1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide

C21H29FN2O — CID 3445576

IUPAC1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide
SMILESCCCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1CCC(C)(C)C
InChIInChI=1S/C21H29FN2O/c1-6-8-17-19(15-9-7-10-16(22)13-15)18(20(23)25)14(2)24(17)12-11-21(3,4)5/h7,9-10,13H,6,8,11-12H2,1-5H3,(H2,23,25)
InChIKeyKLXBTMIRCYORAJ-UHFFFAOYSA-N
MW344.47 g/mol
LogP5.09
Rot. Bonds6

About 1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide

1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide (PubChem CID 3445576) has the molecular formula C21H29FN2O and a molecular weight of 344.47 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide
PubChem CID3445576
Molecular FormulaC21H29FN2O
Molecular Weight344.47 g/mol
Exact Mass344.23
IUPAC Name1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide
SMILESCCCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1CCC(C)(C)C
InChIInChI=1S/C21H29FN2O/c1-6-8-17-19(15-9-7-10-16(22)13-15)18(20(23)25)14(2)24(17)12-11-21(3,4)5/h7,9-10,13H,6,8,11-12H2,1-5H3,(H2,23,25)
InChIKeyKLXBTMIRCYORAJ-UHFFFAOYSA-N
XLogP5.09
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,5-dibutyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 3748139
4-(3-fluorophenyl)-2-methyl-5-pentyl-1-propylpyrrole-3-carboxamide
CID 3697404
4-(3-fluorophenyl)-2-methyl-1-(3-morpholin-4-ylpropyl)-5-propylpyrrole-3-carboxamide
CID 3746110
4-(3-fluorophenyl)-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3691039
5-ethyl-4-(3-fluorophenyl)-2-methyl-1-prop-2-enylpyrrole-3-carboxamide
CID 3571348
1-butyl-2-methyl-4-(4-phenylphenyl)-5-propylpyrrole-3-carboxamide
CID 3744481
5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide
CID 3445579
1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-propyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 3775192
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
CID 3864834
1-butyl-5-ethyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 5100318
2-methyl-4-(4-methylphenyl)-1-(2-phosphorosoethyl)-5-propylpyrrole-3-carboxamide
CID 59526415
1-[2-(3-fluorophenyl)ethyl]-2-methyl-4,5-diphenylpyrrole-3-carboxamide
CID 3814503

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide?
The IUPAC name of 1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide (CID 3445576) is 1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide?
The canonical SMILES for 1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide is CCCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1CCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide?
The InChIKey is KLXBTMIRCYORAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O/c1-6-8-17-19(15-9-7-10-16(22)13-15)18(20(23)25)14(2)24(17)12-11-21(3,4)5/h7,9-10,13H,6,8,11-12H2,1-5H3,(H2,23,25).
What are the key properties of 1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide?
1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide has a molecular weight of 344.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide is sourced from PubChem (CID 3445576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).