(1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide

C18H19F3N2O — CID 97017033

IUPAC(1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
SMILESN#CCCN(CCC(F)(F)F)C(=O)[C@@H]1C[C@]12CCc1ccccc12
InChIInChI=1S/C18H19F3N2O/c19-18(20,21)8-11-23(10-3-9-22)16(24)15-12-17(15)7-6-13-4-1-2-5-14(13)17/h1-2,4-5,15H,3,6-8,10-12H2/t15-,17-/m0/s1
InChIKeyHXVINUCHMLWXKO-RDJZCZTQSA-N
MW336.36 g/mol
LogP3.59
Rot. Bonds5

About (1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide

(1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide (PubChem CID 97017033) has the molecular formula C18H19F3N2O and a molecular weight of 336.36 g/mol. Its IUPAC name is (1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name(1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
PubChem CID97017033
Molecular FormulaC18H19F3N2O
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name(1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
SMILESN#CCCN(CCC(F)(F)F)C(=O)[C@@H]1C[C@]12CCc1ccccc12
InChIInChI=1S/C18H19F3N2O/c19-18(20,21)8-11-23(10-3-9-22)16(24)15-12-17(15)7-6-13-4-1-2-5-14(13)17/h1-2,4-5,15H,3,6-8,10-12H2/t15-,17-/m0/s1
InChIKeyHXVINUCHMLWXKO-RDJZCZTQSA-N
XLogP3.59
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide?
The IUPAC name of (1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide (CID 97017033) is (1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide.
What is the SMILES notation for (1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide?
The canonical SMILES for (1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide is N#CCCN(CCC(F)(F)F)C(=O)[C@@H]1C[C@]12CCc1ccccc12.
What is the InChIKey of (1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide?
The InChIKey is HXVINUCHMLWXKO-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H19F3N2O/c19-18(20,21)8-11-23(10-3-9-22)16(24)15-12-17(15)7-6-13-4-1-2-5-14(13)17/h1-2,4-5,15H,3,6-8,10-12H2/t15-,17-/m0/s1.
What are the key properties of (1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide?
(1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide has a molecular weight of 336.36 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 97017033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).