N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide

C15H14F2N2O3 — CID 136549414

IUPACN-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)ccn1C
InChIInChI=1S/C15H14F2N2O3/c1-9-11(5-6-19(9)2)14(20)18-8-10-3-4-12-13(7-10)22-15(16,17)21-12/h3-7H,8H2,1-2H3,(H,18,20)
InChIKeyRBHMLNFGBMBLPU-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.59
Rot. Bonds3

About N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide

N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 136549414) has the molecular formula C15H14F2N2O3 and a molecular weight of 308.28 g/mol. Its IUPAC name is N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide
PubChem CID136549414
Molecular FormulaC15H14F2N2O3
Molecular Weight308.28 g/mol
Exact Mass308.10
IUPAC NameN-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)ccn1C
InChIInChI=1S/C15H14F2N2O3/c1-9-11(5-6-19(9)2)14(20)18-8-10-3-4-12-13(7-10)22-15(16,17)21-12/h3-7H,8H2,1-2H3,(H,18,20)
InChIKeyRBHMLNFGBMBLPU-UHFFFAOYSA-N
XLogP2.59
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide
CID 10071167
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 5154058
1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea
CID 25050874
1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]urea
CID 170133770
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide
CID 122562326
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N,N-dimethylmethanamine
CID 142063665
[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid
CID 69107534
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide
CID 112794847
1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea
CID 167926335
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 110851794

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide (CID 136549414) is N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide is Cc1c(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)ccn1C.
What is the InChIKey of N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is RBHMLNFGBMBLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O3/c1-9-11(5-6-19(9)2)14(20)18-8-10-3-4-12-13(7-10)22-15(16,17)21-12/h3-7H,8H2,1-2H3,(H,18,20).
What are the key properties of N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 308.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 136549414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).