N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide

C20H15ClF2N2O3 — CID 90393670

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1cccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C20H15ClF2N2O3/c1-2-25-9-3-4-16(25)19(26)24-13-7-5-12(6-8-13)14-10-17-18(11-15(14)21)28-20(22,23)27-17/h3-11H,2H2,1H3,(H,24,26)
InChIKeyZCEXZIKWHZHXBO-UHFFFAOYSA-N
MW404.80 g/mol
LogP5.40
Rot. Bonds4

About N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide (PubChem CID 90393670) has the molecular formula C20H15ClF2N2O3 and a molecular weight of 404.80 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide
PubChem CID90393670
Molecular FormulaC20H15ClF2N2O3
Molecular Weight404.80 g/mol
Exact Mass404.07
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1cccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C20H15ClF2N2O3/c1-2-25-9-3-4-16(25)19(26)24-13-7-5-12(6-8-13)14-10-17-18(11-15(14)21)28-20(22,23)27-17/h3-11H,2H2,1H3,(H,24,26)
InChIKeyZCEXZIKWHZHXBO-UHFFFAOYSA-N
XLogP5.40
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.80
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide (CID 90393670) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide is CCn1cccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide?
The InChIKey is ZCEXZIKWHZHXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O3/c1-2-25-9-3-4-16(25)19(26)24-13-7-5-12(6-8-13)14-10-17-18(11-15(14)21)28-20(22,23)27-17/h3-11H,2H2,1H3,(H,24,26).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide has a molecular weight of 404.80 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 90393670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).