1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)

C25H34F6N2O4 — CID 154885793

IUPAC1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C1CCN(CC2Cc3ccccc3C2)CC1)N1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2.2C2HF3O2/c1-17(23-10-4-5-11-23)19-8-12-22(13-9-19)16-18-14-20-6-2-3-7-21(20)15-18;2*3-2(4,5)1(6)7/h2-3,6-7,17-19H,4-5,8-16H2,1H3;2*(H,6,7)
InChIKeyHJOIPGKNXSOMKM-UHFFFAOYSA-N
MW540.55 g/mol
LogP4.86
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)

1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885793) has the molecular formula C25H34F6N2O4 and a molecular weight of 540.55 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154885793
Molecular FormulaC25H34F6N2O4
Molecular Weight540.55 g/mol
Exact Mass540.24
IUPAC Name1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C1CCN(CC2Cc3ccccc3C2)CC1)N1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2.2C2HF3O2/c1-17(23-10-4-5-11-23)19-8-12-22(13-9-19)16-18-14-20-6-2-3-7-21(20)15-18;2*3-2(4,5)1(6)7/h2-3,6-7,17-19H,4-5,8-16H2,1H3;2*(H,6,7)
InChIKeyHJOIPGKNXSOMKM-UHFFFAOYSA-N
XLogP4.86
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
CID 129284851
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid)
CID 161708785
2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid)
CID 154885929
1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(2-methoxyethyl)piperazine;2,2,2-trifluoroacetic acid
CID 154887046
(2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 154887063
2-methyl-4-[(2S)-2-phenylbutyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 154890439
2-Methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 154891126
(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155825447
(3aR,4R,8bR)-2-(cyclopropylmethyl)-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155830122
6-(Cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155832327
(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841472
(3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155845595

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154885793) is 1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid) is CC(C1CCN(CC2Cc3ccccc3C2)CC1)N1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HJOIPGKNXSOMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2.2C2HF3O2/c1-17(23-10-4-5-11-23)19-8-12-22(13-9-19)16-18-14-20-6-2-3-7-21(20)15-18;2*3-2(4,5)1(6)7/h2-3,6-7,17-19H,4-5,8-16H2,1H3;2*(H,6,7).
What are the key properties of 1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.55 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).