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

C24H24ClF3N4O3 — CID 167560982

IUPAC3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCC(=O)N1CC(CC2C(=O)N(c3ncc(Cl)cc3F)CC(=O)N2Cc2ccc(C(C)(F)F)cc2)C1
InChIInChI=1S/C24H24ClF3N4O3/c1-14(33)30-10-16(11-30)7-20-23(35)32(22-19(26)8-18(25)9-29-22)13-21(34)31(20)12-15-3-5-17(6-4-15)24(2,27)28/h3-6,8-9,16,20H,7,10-13H2,1-2H3
InChIKeyDQQFJIZTZSWUDT-UHFFFAOYSA-N
MW508.93 g/mol
LogP3.60
Rot. Bonds6

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

3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 167560982) has the molecular formula C24H24ClF3N4O3 and a molecular weight of 508.93 g/mol. Its IUPAC name is 3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID167560982
Molecular FormulaC24H24ClF3N4O3
Molecular Weight508.93 g/mol
Exact Mass508.15
IUPAC Name3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCC(=O)N1CC(CC2C(=O)N(c3ncc(Cl)cc3F)CC(=O)N2Cc2ccc(C(C)(F)F)cc2)C1
InChIInChI=1S/C24H24ClF3N4O3/c1-14(33)30-10-16(11-30)7-20-23(35)32(22-19(26)8-18(25)9-29-22)13-21(34)31(20)12-15-3-5-17(6-4-15)24(2,27)28/h3-6,8-9,16,20H,7,10-13H2,1-2H3
InChIKeyDQQFJIZTZSWUDT-UHFFFAOYSA-N
XLogP3.60
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.93
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of 3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione (CID 167560982) is 3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione is CC(=O)N1CC(CC2C(=O)N(c3ncc(Cl)cc3F)CC(=O)N2Cc2ccc(C(C)(F)F)cc2)C1.
What is the InChIKey of 3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is DQQFJIZTZSWUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O3/c1-14(33)30-10-16(11-30)7-20-23(35)32(22-19(26)8-18(25)9-29-22)13-21(34)31(20)12-15-3-5-17(6-4-15)24(2,27)28/h3-6,8-9,16,20H,7,10-13H2,1-2H3.
What are the key properties of 3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione?
3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 508.93 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 167560982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).