2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate

C21H16F4N4O3 — CID 20596571

IUPAC2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate
SMILESNC(=O)OCCc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C21H16F4N4O3/c22-12-5-6-13(16(25)10-12)18-11(8-9-32-21(27)31)4-7-17(28-18)29(20(26)30)19-14(23)2-1-3-15(19)24/h1-7,10H,8-9H2,(H2,26,30)(H2,27,31)
InChIKeyDQNKRROMZJIYSY-UHFFFAOYSA-N
MW448.38 g/mol
LogP4.16
Rot. Bonds6

About 2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate

2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate (PubChem CID 20596571) has the molecular formula C21H16F4N4O3 and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate.

Molecular Properties

Compound Name2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate
PubChem CID20596571
Molecular FormulaC21H16F4N4O3
Molecular Weight448.38 g/mol
Exact Mass448.12
IUPAC Name2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate
SMILESNC(=O)OCCc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C21H16F4N4O3/c22-12-5-6-13(16(25)10-12)18-11(8-9-32-21(27)31)4-7-17(28-18)29(20(26)30)19-14(23)2-1-3-15(19)24/h1-7,10H,8-9H2,(H2,26,30)(H2,27,31)
InChIKeyDQNKRROMZJIYSY-UHFFFAOYSA-N
XLogP4.16
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate?
The IUPAC name of 2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate (CID 20596571) is 2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate.
What is the SMILES notation for 2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate?
The canonical SMILES for 2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate is NC(=O)OCCc1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F.
What is the InChIKey of 2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate?
The InChIKey is DQNKRROMZJIYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O3/c22-12-5-6-13(16(25)10-12)18-11(8-9-32-21(27)31)4-7-17(28-18)29(20(26)30)19-14(23)2-1-3-15(19)24/h1-7,10H,8-9H2,(H2,26,30)(H2,27,31).
What are the key properties of 2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate?
2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate has a molecular weight of 448.38 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]ethyl carbamate is sourced from PubChem (CID 20596571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).