(7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine

C17H10F6N2O — CID 160684625

IUPAC(7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine
SMILES[C-]#[N+]c1cc(F)cc(Oc2cnc(C(F)(F)F)c3c2CC(F)(F)[C@H]3C)c1
InChIInChI=1S/C17H10F6N2O/c1-8-14-12(6-16(8,19)20)13(7-25-15(14)17(21,22)23)26-11-4-9(18)3-10(5-11)24-2/h3-5,7-8H,6H2,1H3/t8-/m0/s1
InChIKeyHCDUNQYIIRFPGG-QMMMGPOBSA-N
MW372.27 g/mol
LogP5.88
Rot. Bonds2

About (7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine

(7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine (PubChem CID 160684625) has the molecular formula C17H10F6N2O and a molecular weight of 372.27 g/mol. Its IUPAC name is (7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine.

Molecular Properties

Compound Name(7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine
PubChem CID160684625
Molecular FormulaC17H10F6N2O
Molecular Weight372.27 g/mol
Exact Mass372.07
IUPAC Name(7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine
SMILES[C-]#[N+]c1cc(F)cc(Oc2cnc(C(F)(F)F)c3c2CC(F)(F)[C@H]3C)c1
InChIInChI=1S/C17H10F6N2O/c1-8-14-12(6-16(8,19)20)13(7-25-15(14)17(21,22)23)26-11-4-9(18)3-10(5-11)24-2/h3-5,7-8H,6H2,1H3/t8-/m0/s1
InChIKeyHCDUNQYIIRFPGG-QMMMGPOBSA-N
XLogP5.88
TPSA26.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.27
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine?
The IUPAC name of (7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine (CID 160684625) is (7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine.
What is the SMILES notation for (7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine?
The canonical SMILES for (7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine is [C-]#[N+]c1cc(F)cc(Oc2cnc(C(F)(F)F)c3c2CC(F)(F)[C@H]3C)c1.
What is the InChIKey of (7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine?
The InChIKey is HCDUNQYIIRFPGG-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H10F6N2O/c1-8-14-12(6-16(8,19)20)13(7-25-15(14)17(21,22)23)26-11-4-9(18)3-10(5-11)24-2/h3-5,7-8H,6H2,1H3/t8-/m0/s1.
What are the key properties of (7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine?
(7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine has a molecular weight of 372.27 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine is sourced from PubChem (CID 160684625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).