trans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C27H29F3N2O3 — CID 53470094

IUPACtrans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC2(C=Cc3ccccc32)CC1)[C@H]1C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N2O.C2HF3O2/c28-24(22-18-21(22)19-6-2-1-3-7-19)26-14-17-27-15-12-25(13-16-27)11-10-20-8-4-5-9-23(20)25;3-2(4,5)1(6)7/h1-11,21-22H,12-18H2,(H,26,28);(H,6,7)/t21-,22+;/m1./s1
InChIKeySOXINTVFMUPUIB-NSLUPJTDSA-N
MW486.53 g/mol
LogP4.60
Rot. Bonds5

About trans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

trans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53470094) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is trans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53470094
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Nametrans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC2(C=Cc3ccccc32)CC1)[C@H]1C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N2O.C2HF3O2/c28-24(22-18-21(22)19-6-2-1-3-7-19)26-14-17-27-15-12-25(13-16-27)11-10-20-8-4-5-9-23(20)25;3-2(4,5)1(6)7/h1-11,21-22H,12-18H2,(H,26,28);(H,6,7)/t21-,22+;/m1./s1
InChIKeySOXINTVFMUPUIB-NSLUPJTDSA-N
XLogP4.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of trans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 53470094) is trans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for trans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for trans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCC2(C=Cc3ccccc32)CC1)[C@H]1C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SOXINTVFMUPUIB-NSLUPJTDSA-N. The full InChI is InChI=1S/C25H28N2O.C2HF3O2/c28-24(22-18-21(22)19-6-2-1-3-7-19)26-14-17-27-15-12-25(13-16-27)11-10-20-8-4-5-9-23(20)25;3-2(4,5)1(6)7/h1-11,21-22H,12-18H2,(H,26,28);(H,6,7)/t21-,22+;/m1./s1.
What are the key properties of trans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
trans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 486.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-phenyl-N-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53470094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).