4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile

C28H27F3N2O3 — CID 145298672

IUPAC4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
SMILESN#CC1=C(c2ccc(OCC3CC3)cc2)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O
InChIInChI=1S/C28H27F3N2O3/c29-28(30,31)11-1-13-35-22-8-9-25-20(14-22)10-12-27(25)15-23(24(16-32)26(34)33-27)19-4-6-21(7-5-19)36-17-18-2-3-18/h4-9,14,18H,1-3,10-13,15,17H2,(H,33,34)
InChIKeyXROFGKODUCTPIH-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.84
Rot. Bonds8

About 4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile

4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (PubChem CID 145298672) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.

Molecular Properties

Compound Name4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
PubChem CID145298672
Molecular FormulaC28H27F3N2O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
SMILESN#CC1=C(c2ccc(OCC3CC3)cc2)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O
InChIInChI=1S/C28H27F3N2O3/c29-28(30,31)11-1-13-35-22-8-9-25-20(14-22)10-12-27(25)15-23(24(16-32)26(34)33-27)19-4-6-21(7-5-19)36-17-18-2-3-18/h4-9,14,18H,1-3,10-13,15,17H2,(H,33,34)
InChIKeyXROFGKODUCTPIH-UHFFFAOYSA-N
XLogP5.84
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The IUPAC name of 4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (CID 145298672) is 4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.
What is the SMILES notation for 4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The canonical SMILES for 4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is N#CC1=C(c2ccc(OCC3CC3)cc2)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O.
What is the InChIKey of 4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The InChIKey is XROFGKODUCTPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3/c29-28(30,31)11-1-13-35-22-8-9-25-20(14-22)10-12-27(25)15-23(24(16-32)26(34)33-27)19-4-6-21(7-5-19)36-17-18-2-3-18/h4-9,14,18H,1-3,10-13,15,17H2,(H,33,34).
What are the key properties of 4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile has a molecular weight of 496.53 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[4-(cyclopropylmethoxy)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is sourced from PubChem (CID 145298672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).