1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C22H29F3N4O4 — CID 154885530

IUPAC1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(cc1CN1CCC(n3cc(C(C)O)nn3)CC1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.C2HF3O2/c1-14(25)19-13-24(22-21-19)18-6-8-23(9-7-18)12-17-10-15-4-3-5-16(15)11-20(17)26-2;3-2(4,5)1(6)7/h10-11,13-14,18,25H,3-9,12H2,1-2H3;(H,6,7)
InChIKeyZQXBUNDZNZDJMO-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.30
Rot. Bonds5

About 1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154885530) has the molecular formula C22H29F3N4O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154885530
Molecular FormulaC22H29F3N4O4
Molecular Weight470.49 g/mol
Exact Mass470.21
IUPAC Name1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(cc1CN1CCC(n3cc(C(C)O)nn3)CC1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.C2HF3O2/c1-14(25)19-13-24(22-21-19)18-6-8-23(9-7-18)12-17-10-15-4-3-5-16(15)11-20(17)26-2;3-2(4,5)1(6)7/h10-11,13-14,18,25H,3-9,12H2,1-2H3;(H,6,7)
InChIKeyZQXBUNDZNZDJMO-UHFFFAOYSA-N
XLogP3.30
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154888515
1-[4-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]piperidin-1-yl]ethanone
CID 155498928
2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 135102656
1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42238606
1-[1-[1-(3-methylbutyl)piperidin-4-yl]triazol-4-yl]ethanol
CID 45181874
[1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888404
[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 154884763
1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154885624
N-[[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]-2,2-dimethylpropanamide
CID 110234627
1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154886114
4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
CID 154885616
(1S)-1-[1-[1-[(2-propan-2-yloxyphenyl)methyl]azetidin-3-yl]triazol-4-yl]ethanol
CID 97344414

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154885530) is 1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is COc1cc2c(cc1CN1CCC(n3cc(C(C)O)nn3)CC1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is ZQXBUNDZNZDJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.C2HF3O2/c1-14(25)19-13-24(22-21-19)18-6-8-23(9-7-18)12-17-10-15-4-3-5-16(15)11-20(17)26-2;3-2(4,5)1(6)7/h10-11,13-14,18,25H,3-9,12H2,1-2H3;(H,6,7).
What are the key properties of 1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 470.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).