N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide

C26H23ClF4N2O2 — CID 176619798

IUPACN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)C34CC5CC(C3)CC(C(F)(F)F)(C5)C4)cccc21
InChIInChI=1S/C26H23ClF4N2O2/c27-18-5-4-15(28)7-17(18)21-20-16(22(34)33-21)2-1-3-19(20)32-23(35)24-8-13-6-14(9-24)11-25(10-13,12-24)26(29,30)31/h1-5,7,13-14,21H,6,8-12H2,(H,32,35)(H,33,34)
InChIKeyJHMLCEPNRXJBHZ-UHFFFAOYSA-N
MW506.93 g/mol
LogP6.40
Rot. Bonds3

About N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide (PubChem CID 176619798) has the molecular formula C26H23ClF4N2O2 and a molecular weight of 506.93 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide
PubChem CID176619798
Molecular FormulaC26H23ClF4N2O2
Molecular Weight506.93 g/mol
Exact Mass506.14
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)C34CC5CC(C3)CC(C(F)(F)F)(C5)C4)cccc21
InChIInChI=1S/C26H23ClF4N2O2/c27-18-5-4-15(28)7-17(18)21-20-16(22(34)33-21)2-1-3-19(20)32-23(35)24-8-13-6-14(9-24)11-25(10-13,12-24)26(29,30)31/h1-5,7,13-14,21H,6,8-12H2,(H,32,35)(H,33,34)
InChIKeyJHMLCEPNRXJBHZ-UHFFFAOYSA-N
XLogP6.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.93
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(6R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166822855
(2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide
CID 176619647
(2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide
CID 176618798
(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176618853
(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide
CID 176619443
(3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide
CID 176620296
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide
CID 176618941
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide
CID 176619767
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide
CID 176618897
(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4,5-difluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176620208
(1R,3R,5S)-N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide
CID 176619234
(1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide
CID 176620190

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide (CID 176619798) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide is O=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)C34CC5CC(C3)CC(C(F)(F)F)(C5)C4)cccc21.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide?
The InChIKey is JHMLCEPNRXJBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF4N2O2/c27-18-5-4-15(28)7-17(18)21-20-16(22(34)33-21)2-1-3-19(20)32-23(35)24-8-13-6-14(9-24)11-25(10-13,12-24)26(29,30)31/h1-5,7,13-14,21H,6,8-12H2,(H,32,35)(H,33,34).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide?
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide has a molecular weight of 506.93 g/mol, XLogP of 6.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide is sourced from PubChem (CID 176619798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).