N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H20ClF5N4O2 — CID 176619719

IUPACN-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(N2CC3(CNC3)C2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H20ClF5N4O2/c28-20-2-1-15(29)6-18(20)23-22-19(25(39)36-23)7-17(37-11-26(12-37)9-34-10-26)8-21(22)35-24(38)13-3-14(27(31,32)33)5-16(30)4-13/h1-8,23,34H,9-12H2,(H,35,38)(H,36,39)
InChIKeyKRJDDGKIAPPENC-UHFFFAOYSA-N
MW562.93 g/mol
LogP5.13
Rot. Bonds4

About N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619719) has the molecular formula C27H20ClF5N4O2 and a molecular weight of 562.93 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619719
Molecular FormulaC27H20ClF5N4O2
Molecular Weight562.93 g/mol
Exact Mass562.12
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(N2CC3(CNC3)C2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H20ClF5N4O2/c28-20-2-1-15(29)6-18(20)23-22-19(25(39)36-23)7-17(37-11-26(12-37)9-34-10-26)8-21(22)35-24(38)13-3-14(27(31,32)33)5-16(30)4-13/h1-8,23,34H,9-12H2,(H,35,38)(H,36,39)
InChIKeyKRJDDGKIAPPENC-UHFFFAOYSA-N
XLogP5.13
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.93
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[6-(1-acetyl-1,6-diazaspiro[3.3]heptan-6-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619069
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619815
N-[6-acetamido-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822636
N-[3-(2-chloro-5-fluorophenyl)-6-(3-hydroxyoxetan-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619759
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822093
methyl 1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindole-5-carboxylate
CID 163980333
N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620070
N-[3-(2-chloro-5-fluorophenyl)-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619769
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619552
N-[(3S)-6-(2-aminopyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821663
N-[3-(2-chloro-5-fluorophenyl)-6-[(3-methyloxetan-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619053
N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821906

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619719) is N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(N2CC3(CNC3)C2)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)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is KRJDDGKIAPPENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF5N4O2/c28-20-2-1-15(29)6-18(20)23-22-19(25(39)36-23)7-17(37-11-26(12-37)9-34-10-26)8-21(22)35-24(38)13-3-14(27(31,32)33)5-16(30)4-13/h1-8,23,34H,9-12H2,(H,35,38)(H,36,39).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 562.93 g/mol, XLogP of 5.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).