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

C27H16ClF5N4O3 — CID 166822209

IUPACN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyrimidin-5-ylmethoxy)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(OCc2cncnc2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H16ClF5N4O3/c28-21-2-1-16(29)6-19(21)24-23-20(26(39)37-24)7-18(40-11-13-9-34-12-35-10-13)8-22(23)36-25(38)14-3-15(27(31,32)33)5-17(30)4-14/h1-10,12,24H,11H2,(H,36,38)(H,37,39)
InChIKeyAGIWDNRODJVBMC-UHFFFAOYSA-N
MW574.89 g/mol
LogP6.09
Rot. Bonds6

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

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyrimidin-5-ylmethoxy)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822209) has the molecular formula C27H16ClF5N4O3 and a molecular weight of 574.89 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyrimidin-5-ylmethoxy)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyrimidin-5-ylmethoxy)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166822209
Molecular FormulaC27H16ClF5N4O3
Molecular Weight574.89 g/mol
Exact Mass574.08
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyrimidin-5-ylmethoxy)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(OCc2cncnc2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H16ClF5N4O3/c28-21-2-1-16(29)6-19(21)24-23-20(26(39)37-24)7-18(40-11-13-9-34-12-35-10-13)8-22(23)36-25(38)14-3-15(27(31,32)33)5-17(30)4-14/h1-10,12,24H,11H2,(H,36,38)(H,37,39)
InChIKeyAGIWDNRODJVBMC-UHFFFAOYSA-N
XLogP6.09
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 56.09
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-5-ylmethoxy)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyrimidin-5-ylmethoxy)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822209) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyrimidin-5-ylmethoxy)-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-5-ylmethoxy)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyrimidin-5-ylmethoxy)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(OCc2cncnc2)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-5-ylmethoxy)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is AGIWDNRODJVBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF5N4O3/c28-21-2-1-16(29)6-19(21)24-23-20(26(39)37-24)7-18(40-11-13-9-34-12-35-10-13)8-22(23)36-25(38)14-3-15(27(31,32)33)5-17(30)4-14/h1-10,12,24H,11H2,(H,36,38)(H,37,39).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyrimidin-5-ylmethoxy)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyrimidin-5-ylmethoxy)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 574.89 g/mol, XLogP of 6.09, 6 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-5-ylmethoxy)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).