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

C21H17ClF2N2O3 — CID 90393686

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C21H17ClF2N2O3/c1-12(2)26-9-3-4-17(26)20(27)25-14-7-5-13(6-8-14)15-10-18-19(11-16(15)22)29-21(23,24)28-18/h3-12H,1-2H3,(H,25,27)
InChIKeyVBLMQNPWGOFXQI-UHFFFAOYSA-N
MW418.83 g/mol
LogP5.96
Rot. Bonds4

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

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 90393686) has the molecular formula C21H17ClF2N2O3 and a molecular weight of 418.83 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID90393686
Molecular FormulaC21H17ClF2N2O3
Molecular Weight418.83 g/mol
Exact Mass418.09
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cccc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C21H17ClF2N2O3/c1-12(2)26-9-3-4-17(26)20(27)25-14-7-5-13(6-8-14)15-10-18-19(11-16(15)22)29-21(23,24)28-18/h3-12H,1-2H3,(H,25,27)
InChIKeyVBLMQNPWGOFXQI-UHFFFAOYSA-N
XLogP5.96
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.83
LogP ≤ 55.96
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-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-propan-2-ylpyrrole-2-carboxamide (CID 90393686) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cccc1C(=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-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is VBLMQNPWGOFXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O3/c1-12(2)26-9-3-4-17(26)20(27)25-14-7-5-13(6-8-14)15-10-18-19(11-16(15)22)29-21(23,24)28-18/h3-12H,1-2H3,(H,25,27).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-propan-2-ylpyrrole-2-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 418.83 g/mol, XLogP of 5.96, 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-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 90393686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).