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

C21H15ClF2N2O3 — CID 90393740

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-cyclopropylpyrrole-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1)c1cccn1C1CC1
InChIInChI=1S/C21H15ClF2N2O3/c22-16-11-19-18(28-21(23,24)29-19)10-15(16)12-3-5-13(6-4-12)25-20(27)17-2-1-9-26(17)14-7-8-14/h1-6,9-11,14H,7-8H2,(H,25,27)
InChIKeyWWPVHHJTBPQTDS-UHFFFAOYSA-N
MW416.81 g/mol
LogP5.72
Rot. Bonds4

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

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-cyclopropylpyrrole-2-carboxamide (PubChem CID 90393740) has the molecular formula C21H15ClF2N2O3 and a molecular weight of 416.81 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-cyclopropylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-cyclopropylpyrrole-2-carboxamide
PubChem CID90393740
Molecular FormulaC21H15ClF2N2O3
Molecular Weight416.81 g/mol
Exact Mass416.07
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-cyclopropylpyrrole-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1)c1cccn1C1CC1
InChIInChI=1S/C21H15ClF2N2O3/c22-16-11-19-18(28-21(23,24)29-19)10-15(16)12-3-5-13(6-4-12)25-20(27)17-2-1-9-26(17)14-7-8-14/h1-6,9-11,14H,7-8H2,(H,25,27)
InChIKeyWWPVHHJTBPQTDS-UHFFFAOYSA-N
XLogP5.72
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.81
LogP ≤ 55.72
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-cyclopropylpyrrole-2-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-cyclopropylpyrrole-2-carboxamide (CID 90393740) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-cyclopropylpyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-cyclopropylpyrrole-2-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-cyclopropylpyrrole-2-carboxamide is O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1)c1cccn1C1CC1.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-cyclopropylpyrrole-2-carboxamide?
The InChIKey is WWPVHHJTBPQTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N2O3/c22-16-11-19-18(28-21(23,24)29-19)10-15(16)12-3-5-13(6-4-12)25-20(27)17-2-1-9-26(17)14-7-8-14/h1-6,9-11,14H,7-8H2,(H,25,27).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-cyclopropylpyrrole-2-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-cyclopropylpyrrole-2-carboxamide has a molecular weight of 416.81 g/mol, XLogP of 5.72, 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-cyclopropylpyrrole-2-carboxamide is sourced from PubChem (CID 90393740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).