N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C26H14ClF5N4O3 — CID 166821695

IUPACN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Oc2ccncn2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H14ClF5N4O3/c27-19-2-1-14(28)8-17(19)23-22-18(25(38)36-23)9-16(39-21-3-4-33-11-34-21)10-20(22)35-24(37)12-5-13(26(30,31)32)7-15(29)6-12/h1-11,23H,(H,35,37)(H,36,38)
InChIKeyRENCVKIMRWRLDB-UHFFFAOYSA-N
MW560.87 g/mol
LogP6.30
Rot. Bonds5

About N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821695) has the molecular formula C26H14ClF5N4O3 and a molecular weight of 560.87 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166821695
Molecular FormulaC26H14ClF5N4O3
Molecular Weight560.87 g/mol
Exact Mass560.07
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Oc2ccncn2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H14ClF5N4O3/c27-19-2-1-14(28)8-17(19)23-22-18(25(38)36-23)9-16(39-21-3-4-33-11-34-21)10-20(22)35-24(37)12-5-13(26(30,31)32)7-15(29)6-12/h1-11,23H,(H,35,37)(H,36,38)
InChIKeyRENCVKIMRWRLDB-UHFFFAOYSA-N
XLogP6.30
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.87
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821695) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(Oc2ccncn2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is RENCVKIMRWRLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF5N4O3/c27-19-2-1-14(28)8-17(19)23-22-18(25(38)36-23)9-16(39-21-3-4-33-11-34-21)10-20(22)35-24(37)12-5-13(26(30,31)32)7-15(29)6-12/h1-11,23H,(H,35,37)(H,36,38).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 560.87 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-4-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).