(1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide

C17H20F3NO — CID 100657709

IUPAC(1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
SMILESO=C(NCCCCC(F)(F)F)[C@@H]1C[C@@]12CCc1ccccc12
InChIInChI=1S/C17H20F3NO/c18-17(19,20)8-3-4-10-21-15(22)14-11-16(14)9-7-12-5-1-2-6-13(12)16/h1-2,5-6,14H,3-4,7-11H2,(H,21,22)/t14-,16+/m0/s1
InChIKeyFMPQBXJYCMWBPG-GOEBONIOSA-N
MW311.35 g/mol
LogP3.74
Rot. Bonds5

About (1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide

(1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide (PubChem CID 100657709) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is (1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name(1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
PubChem CID100657709
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name(1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
SMILESO=C(NCCCCC(F)(F)F)[C@@H]1C[C@@]12CCc1ccccc12
InChIInChI=1S/C17H20F3NO/c18-17(19,20)8-3-4-10-21-15(22)14-11-16(14)9-7-12-5-1-2-6-13(12)16/h1-2,5-6,14H,3-4,7-11H2,(H,21,22)/t14-,16+/m0/s1
InChIKeyFMPQBXJYCMWBPG-GOEBONIOSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide?
The IUPAC name of (1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide (CID 100657709) is (1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide.
What is the SMILES notation for (1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide?
The canonical SMILES for (1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide is O=C(NCCCCC(F)(F)F)[C@@H]1C[C@@]12CCc1ccccc12.
What is the InChIKey of (1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide?
The InChIKey is FMPQBXJYCMWBPG-GOEBONIOSA-N. The full InChI is InChI=1S/C17H20F3NO/c18-17(19,20)8-3-4-10-21-15(22)14-11-16(14)9-7-12-5-1-2-6-13(12)16/h1-2,5-6,14H,3-4,7-11H2,(H,21,22)/t14-,16+/m0/s1.
What are the key properties of (1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide?
(1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide has a molecular weight of 311.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3S)-N-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 100657709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).