N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide

C20H16ClF3N2O — CID 89475573

IUPACN-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
SMILESCC(F)(F)c1cc(C(=O)NCc2c(Cl)cccc2-n2cccc2)ccc1F
InChIInChI=1S/C20H16ClF3N2O/c1-20(23,24)15-11-13(7-8-17(15)22)19(27)25-12-14-16(21)5-4-6-18(14)26-9-2-3-10-26/h2-11H,12H2,1H3,(H,25,27)
InChIKeyXJYUAVBOPYBARU-UHFFFAOYSA-N
MW392.81 g/mol
LogP5.31
Rot. Bonds5

About N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide

N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide (PubChem CID 89475573) has the molecular formula C20H16ClF3N2O and a molecular weight of 392.81 g/mol. Its IUPAC name is N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
PubChem CID89475573
Molecular FormulaC20H16ClF3N2O
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC NameN-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
SMILESCC(F)(F)c1cc(C(=O)NCc2c(Cl)cccc2-n2cccc2)ccc1F
InChIInChI=1S/C20H16ClF3N2O/c1-20(23,24)15-11-13(7-8-17(15)22)19(27)25-12-14-16(21)5-4-6-18(14)26-9-2-3-10-26/h2-11H,12H2,1H3,(H,25,27)
InChIKeyXJYUAVBOPYBARU-UHFFFAOYSA-N
XLogP5.31
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.81
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?
The IUPAC name of N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide (CID 89475573) is N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide.
What is the SMILES notation for N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?
The canonical SMILES for N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide is CC(F)(F)c1cc(C(=O)NCc2c(Cl)cccc2-n2cccc2)ccc1F.
What is the InChIKey of N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?
The InChIKey is XJYUAVBOPYBARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O/c1-20(23,24)15-11-13(7-8-17(15)22)19(27)25-12-14-16(21)5-4-6-18(14)26-9-2-3-10-26/h2-11H,12H2,1H3,(H,25,27).
What are the key properties of N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?
N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide has a molecular weight of 392.81 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide is sourced from PubChem (CID 89475573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).