2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide

C24H20F4N2O5 — CID 159270965

IUPAC2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1F)CN(C1CCC(=O)CC1=O)C2=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H20F4N2O5/c1-12(13-3-2-4-15(9-13)35-24(26,27)28)29-22(33)17-7-6-16-18(21(17)25)11-30(23(16)34)19-8-5-14(31)10-20(19)32/h2-4,6-7,9,12,19H,5,8,10-11H2,1H3,(H,29,33)/t12-,19?/m0/s1
InChIKeyKXSCCAWPIHDYAP-HSLMYDHPSA-N
MW492.43 g/mol
LogP3.86
Rot. Bonds5

About 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide

2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide (PubChem CID 159270965) has the molecular formula C24H20F4N2O5 and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide
PubChem CID159270965
Molecular FormulaC24H20F4N2O5
Molecular Weight492.43 g/mol
Exact Mass492.13
IUPAC Name2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1F)CN(C1CCC(=O)CC1=O)C2=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H20F4N2O5/c1-12(13-3-2-4-15(9-13)35-24(26,27)28)29-22(33)17-7-6-16-18(21(17)25)11-30(23(16)34)19-8-5-14(31)10-20(19)32/h2-4,6-7,9,12,19H,5,8,10-11H2,1H3,(H,29,33)/t12-,19?/m0/s1
InChIKeyKXSCCAWPIHDYAP-HSLMYDHPSA-N
XLogP3.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(tert-butylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethoxy)benzamide
CID 10165042
2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540470
2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 69003776
(R)-4-fluoro-3-methoxy-N-(1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl)benzamide
CID 44417860
3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-1H-isoindole-1-carboxamide
CID 60201083
N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide
CID 508741
N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 24968454
N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 24968455
2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943325
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide
CID 131635998
3-[3-oxo-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519698
3-[6-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519826

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide (CID 159270965) is 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1F)CN(C1CCC(=O)CC1=O)C2=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide?
The InChIKey is KXSCCAWPIHDYAP-HSLMYDHPSA-N. The full InChI is InChI=1S/C24H20F4N2O5/c1-12(13-3-2-4-15(9-13)35-24(26,27)28)29-22(33)17-7-6-16-18(21(17)25)11-30(23(16)34)19-8-5-14(31)10-20(19)32/h2-4,6-7,9,12,19H,5,8,10-11H2,1H3,(H,29,33)/t12-,19?/m0/s1.
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide?
2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide has a molecular weight of 492.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-4-fluoro-1-oxo-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3H-isoindole-5-carboxamide is sourced from PubChem (CID 159270965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).