(2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C20H30F3N5O4 — CID 154890418

IUPAC(2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCC1(C(=O)N2CCC(n3cc(CN4CCCC4)nn3)CC2)CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O2.C2HF3O2/c1-18(7-4-12-25-18)17(24)22-10-5-16(6-11-22)23-14-15(19-20-23)13-21-8-2-3-9-21;3-2(4,5)1(6)7/h14,16H,2-13H2,1H3;(H,6,7)
InChIKeyAUQJWDXEQJFDBU-UHFFFAOYSA-N
MW461.49 g/mol
LogP2.24
Rot. Bonds4

About (2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

(2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 154890418) has the molecular formula C20H30F3N5O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is (2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID154890418
Molecular FormulaC20H30F3N5O4
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Name(2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCC1(C(=O)N2CCC(n3cc(CN4CCCC4)nn3)CC2)CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O2.C2HF3O2/c1-18(7-4-12-25-18)17(24)22-10-5-16(6-11-22)23-14-15(19-20-23)13-21-8-2-3-9-21;3-2(4,5)1(6)7/h14,16H,2-13H2,1H3;(H,6,7)
InChIKeyAUQJWDXEQJFDBU-UHFFFAOYSA-N
XLogP2.24
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154891868
[(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 171687025
3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 154888534
2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
[(2S)-2-methyloxolan-2-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 126435893
(2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 95046771
4-[4-(6-oxa-9-azaspiro[4.5]decan-9-ylmethyl)triazol-1-yl]-N-propylpiperidine-1-carboxamide
CID 31192314
1-[4-[4-[(2,2-dimethylmorpholin-4-yl)methyl]triazol-1-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 46982570
4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154885995
[1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887753
[1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154888429
4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
CID 154885616

Frequently Asked Questions

What is the IUPAC name of (2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 154890418) is (2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is CC1(C(=O)N2CCC(n3cc(CN4CCCC4)nn3)CC2)CCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of (2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AUQJWDXEQJFDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.C2HF3O2/c1-18(7-4-12-25-18)17(24)22-10-5-16(6-11-22)23-14-15(19-20-23)13-21-8-2-3-9-21;3-2(4,5)1(6)7/h14,16H,2-13H2,1H3;(H,6,7).
What are the key properties of (2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 461.49 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).