[(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate

C23H17F12N3O2 — CID 166440607

IUPAC[(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate
SMILESCc1ccc2c(c1)c(C(=O)OC[C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cnc(C(F)(F)F)nc1)cn2C
InChIInChI=1S/C23H17F12N3O2/c1-11-3-4-16-14(5-11)15(9-38(16)2)17(39)40-10-12(13-7-36-18(37-8-13)20(26,27)28)6-19(24,25)21(29,30)22(31,32)23(33,34)35/h3-5,7-9,12H,6,10H2,1-2H3/t12-/m1/s1
InChIKeyFSZIKCLRCXTHEK-GFCCVEGCSA-N
MW595.38 g/mol
LogP7.09
Rot. Bonds8

About [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate

[(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate (PubChem CID 166440607) has the molecular formula C23H17F12N3O2 and a molecular weight of 595.38 g/mol. Its IUPAC name is [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate
PubChem CID166440607
Molecular FormulaC23H17F12N3O2
Molecular Weight595.38 g/mol
Exact Mass595.11
IUPAC Name[(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate
SMILESCc1ccc2c(c1)c(C(=O)OC[C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cnc(C(F)(F)F)nc1)cn2C
InChIInChI=1S/C23H17F12N3O2/c1-11-3-4-16-14(5-11)15(9-38(16)2)17(39)40-10-12(13-7-36-18(37-8-13)20(26,27)28)6-19(24,25)21(29,30)22(31,32)23(33,34)35/h3-5,7-9,12H,6,10H2,1-2H3/t12-/m1/s1
InChIKeyFSZIKCLRCXTHEK-GFCCVEGCSA-N
XLogP7.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.38
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate?
The IUPAC name of [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate (CID 166440607) is [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate.
What is the SMILES notation for [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate?
The canonical SMILES for [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate is Cc1ccc2c(c1)c(C(=O)OC[C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cnc(C(F)(F)F)nc1)cn2C.
What is the InChIKey of [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate?
The InChIKey is FSZIKCLRCXTHEK-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H17F12N3O2/c1-11-3-4-16-14(5-11)15(9-38(16)2)17(39)40-10-12(13-7-36-18(37-8-13)20(26,27)28)6-19(24,25)21(29,30)22(31,32)23(33,34)35/h3-5,7-9,12H,6,10H2,1-2H3/t12-/m1/s1.
What are the key properties of [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate?
[(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate has a molecular weight of 595.38 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] 1,5-dimethylindole-3-carboxylate is sourced from PubChem (CID 166440607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).