(2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

C28H15F7N2O3 — CID 118343325

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)[C@H](Cc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H15F7N2O3/c29-20-19(28(33,34)35)21(30)23(32)24(22(20)31)36-25(38)18(12-13-9-10-14-5-1-2-6-15(14)11-13)37-26(39)16-7-3-4-8-17(16)27(37)40/h1-11,18H,12H2,(H,36,38)/t18-/m0/s1
InChIKeyPLERPWBAGBQOJO-SFHVURJKSA-N
MW560.43 g/mol
LogP6.26
Rot. Bonds5

About (2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 118343325) has the molecular formula C28H15F7N2O3 and a molecular weight of 560.43 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
PubChem CID118343325
Molecular FormulaC28H15F7N2O3
Molecular Weight560.43 g/mol
Exact Mass560.10
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)[C@H](Cc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H15F7N2O3/c29-20-19(28(33,34)35)21(30)23(32)24(22(20)31)36-25(38)18(12-13-9-10-14-5-1-2-6-15(14)11-13)37-26(39)16-7-3-4-8-17(16)27(37)40/h1-11,18H,12H2,(H,36,38)/t18-/m0/s1
InChIKeyPLERPWBAGBQOJO-SFHVURJKSA-N
XLogP6.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.43
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 118343275
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-ylpropanoate
CID 101149454
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-naphthalen-1-yl-3-phenylpropanamide
CID 1342808
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-phenylpropanamide
CID 1076059
(2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 157370728
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-naphthalen-2-ylpentanamide
CID 4070544
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1016516
2-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxoisoindol-2-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 118343344
2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid
CID 1272939
(2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 162594959
(2R)-N-(3,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1189000
2-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propanoic acid
CID 175668475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (CID 118343325) is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is O=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)[C@H](Cc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PLERPWBAGBQOJO-SFHVURJKSA-N. The full InChI is InChI=1S/C28H15F7N2O3/c29-20-19(28(33,34)35)21(30)23(32)24(22(20)31)36-25(38)18(12-13-9-10-14-5-1-2-6-15(14)11-13)37-26(39)16-7-3-4-8-17(16)27(37)40/h1-11,18H,12H2,(H,36,38)/t18-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 560.43 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 118343325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).