[1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C22H27F3N2O4 — CID 118743566

IUPAC[1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1=CC2(CCN(CCO)CC2)c2ccccc21)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O2.C2HF3O2/c23-14-13-21-11-7-20(8-12-21)15-17(16-5-1-2-6-18(16)20)19(24)22-9-3-4-10-22;3-2(4,5)1(6)7/h1-2,5-6,15,23H,3-4,7-14H2;(H,6,7)
InChIKeyCSDHITADVNHGKZ-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.67
Rot. Bonds3

About [1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743566) has the molecular formula C22H27F3N2O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is [1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118743566
Molecular FormulaC22H27F3N2O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name[1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1=CC2(CCN(CCO)CC2)c2ccccc21)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O2.C2HF3O2/c23-14-13-21-11-7-20(8-12-21)15-17(16-5-1-2-6-18(16)20)19(24)22-9-3-4-10-22;3-2(4,5)1(6)7/h1-2,5-6,15,23H,3-4,7-14H2;(H,6,7)
InChIKeyCSDHITADVNHGKZ-UHFFFAOYSA-N
XLogP2.67
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

{4-(1-Pyrrolidinylmethyl)-1-[2-(trifluoromethyl)benzoyl]-4-piperidinyl}methanol formate
CID 91797742
(1'-Methylspiro[indene-3,4'-piperidine]-1-yl)-pyrrolidin-1-ylmethanone
CID 97504214
[1'-(2-Methylpropyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone
CID 97504215
1-[3-(Pyrrolidine-1-carbonyl)spiro[indene-1,4'-piperidine]-1'-yl]propan-1-one
CID 97504216
[1'-(2-Hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone
CID 97504217
1-Ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742293
8-(2-Hydroxyethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742348
N-cyclopropyl-1'-propan-2-ylspiro[indene-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118742386
N-cyclopropyl-1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118742387
[3-(Methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 118743268
8-(2-Hydroxyethyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118743320
(1'-Methylspiro[indene-3,4'-piperidine]-1-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743558

Frequently Asked Questions

What is the IUPAC name of [1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 118743566) is [1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(C1=CC2(CCN(CCO)CC2)c2ccccc21)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of [1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CSDHITADVNHGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2.C2HF3O2/c23-14-13-21-11-7-20(8-12-21)15-17(16-5-1-2-6-18(16)20)19(24)22-9-3-4-10-22;3-2(4,5)1(6)7/h1-2,5-6,15,23H,3-4,7-14H2;(H,6,7).
What are the key properties of [1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 440.46 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-(2-hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).