trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C27H31F3N2O3 — CID 53470096

IUPACtrans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC2(CCc3ccccc32)CC1)[C@H]1C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N2O.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/h1-9,21-22H,10-18H2,(H,26,28);(H,6,7)/t21-,22+;/m1./s1
InChIKeyZQXQWXWUXCSAEO-NSLUPJTDSA-N
MW488.55 g/mol
LogP4.52
Rot. Bonds5

About trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53470096) has the molecular formula C27H31F3N2O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53470096
Molecular FormulaC27H31F3N2O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Nametrans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC2(CCc3ccccc32)CC1)[C@H]1C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N2O.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/h1-9,21-22H,10-18H2,(H,26,28);(H,6,7)/t21-,22+;/m1./s1
InChIKeyZQXQWXWUXCSAEO-NSLUPJTDSA-N
XLogP4.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide
CID 53470097
N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 53482032
N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 53482018
N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide
CID 53470069
N-(2-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylethyl)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 53482004
N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
CID 53482033
trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
CID 53469953
2-(4-phenylmethoxyphenyl)-N-(2-piperazin-1-ylethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119446523
N-(2-hydroxy-2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 79039782
trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide
CID 11597917
cis-(1R,2S)-N-[2-(4-chloropyrazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 51698986
cis-(1S,2R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 51698983

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 53470096) is trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-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[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCC2(CCc3ccccc32)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[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZQXQWXWUXCSAEO-NSLUPJTDSA-N. The full InChI is InChI=1S/C25H30N2O.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/h1-9,21-22H,10-18H2,(H,26,28);(H,6,7)/t21-,22+;/m1./s1.
What are the key properties of trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 488.55 g/mol, XLogP of 4.52, 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[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53470096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).