4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide

C25H22ClFN2O4 — CID 66668444

IUPAC4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide
SMILESCn1cc(C(=O)CC(c2ccc(C(=O)NC3COC3)c(F)c2)c2ccccc2Cl)ccc1=O
InChIInChI=1S/C25H22ClFN2O4/c1-29-12-16(7-9-24(29)31)23(30)11-20(18-4-2-3-5-21(18)26)15-6-8-19(22(27)10-15)25(32)28-17-13-33-14-17/h2-10,12,17,20H,11,13-14H2,1H3,(H,28,32)
InChIKeyULONAAPWLZXSAG-UHFFFAOYSA-N
MW468.91 g/mol
LogP3.71
Rot. Bonds7

About 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide

4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide (PubChem CID 66668444) has the molecular formula C25H22ClFN2O4 and a molecular weight of 468.91 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide
PubChem CID66668444
Molecular FormulaC25H22ClFN2O4
Molecular Weight468.91 g/mol
Exact Mass468.13
IUPAC Name4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide
SMILESCn1cc(C(=O)CC(c2ccc(C(=O)NC3COC3)c(F)c2)c2ccccc2Cl)ccc1=O
InChIInChI=1S/C25H22ClFN2O4/c1-29-12-16(7-9-24(29)31)23(30)11-20(18-4-2-3-5-21(18)26)15-6-8-19(22(27)10-15)25(32)28-17-13-33-14-17/h2-10,12,17,20H,11,13-14H2,1H3,(H,28,32)
InChIKeyULONAAPWLZXSAG-UHFFFAOYSA-N
XLogP3.71
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide (CID 66668444) is 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide is Cn1cc(C(=O)CC(c2ccc(C(=O)NC3COC3)c(F)c2)c2ccccc2Cl)ccc1=O.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide?
The InChIKey is ULONAAPWLZXSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O4/c1-29-12-16(7-9-24(29)31)23(30)11-20(18-4-2-3-5-21(18)26)15-6-8-19(22(27)10-15)25(32)28-17-13-33-14-17/h2-10,12,17,20H,11,13-14H2,1H3,(H,28,32).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide?
4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide has a molecular weight of 468.91 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 66668444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).