1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione

C19H17ClF3N3O3 — CID 167671093

IUPAC1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione
SMILESCC(F)(F)c1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)C2CO)cc1
InChIInChI=1S/C19H17ClF3N3O3/c1-19(22,23)12-4-2-11(3-5-12)8-25-15(10-27)18(29)26(9-16(25)28)17-14(21)6-13(20)7-24-17/h2-7,15,27H,8-10H2,1H3
InChIKeyUCUMNDDEQXMWFY-UHFFFAOYSA-N
MW427.81 g/mol
LogP2.72
Rot. Bonds5

About 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione

1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione (PubChem CID 167671093) has the molecular formula C19H17ClF3N3O3 and a molecular weight of 427.81 g/mol. Its IUPAC name is 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione
PubChem CID167671093
Molecular FormulaC19H17ClF3N3O3
Molecular Weight427.81 g/mol
Exact Mass427.09
IUPAC Name1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione
SMILESCC(F)(F)c1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)C2CO)cc1
InChIInChI=1S/C19H17ClF3N3O3/c1-19(22,23)12-4-2-11(3-5-12)8-25-15(10-27)18(29)26(9-16(25)28)17-14(21)6-13(20)7-24-17/h2-7,15,27H,8-10H2,1H3
InChIKeyUCUMNDDEQXMWFY-UHFFFAOYSA-N
XLogP2.72
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione?
The IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione (CID 167671093) is 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione.
What is the SMILES notation for 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione?
The canonical SMILES for 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione is CC(F)(F)c1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)C2CO)cc1.
What is the InChIKey of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione?
The InChIKey is UCUMNDDEQXMWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O3/c1-19(22,23)12-4-2-11(3-5-12)8-25-15(10-27)18(29)26(9-16(25)28)17-14(21)6-13(20)7-24-17/h2-7,15,27H,8-10H2,1H3.
What are the key properties of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione?
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione has a molecular weight of 427.81 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione is sourced from PubChem (CID 167671093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).