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

C22H34F3N5O3 — CID 171687025

IUPAC[(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCCCC[C@@H]1C[C@@H]1C(=O)N1CCC(n2cc(CN3CCCC3)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N5O.C2HF3O2/c1-2-3-6-16-13-19(16)20(26)24-11-7-18(8-12-24)25-15-17(21-22-25)14-23-9-4-5-10-23;3-2(4,5)1(6)7/h15-16,18-19H,2-14H2,1H3;(H,6,7)/t16-,19+;/m1./s1
InChIKeyCVROPWMRJPLUPB-VWJDFLIZSA-N
MW473.54 g/mol
LogP3.50
Rot. Bonds7

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

[(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 171687025) has the molecular formula C22H34F3N5O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is [(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID171687025
Molecular FormulaC22H34F3N5O3
Molecular Weight473.54 g/mol
Exact Mass473.26
IUPAC Name[(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCCCC[C@@H]1C[C@@H]1C(=O)N1CCC(n2cc(CN3CCCC3)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N5O.C2HF3O2/c1-2-3-6-16-13-19(16)20(26)24-11-7-18(8-12-24)25-15-17(21-22-25)14-23-9-4-5-10-23;3-2(4,5)1(6)7/h15-16,18-19H,2-14H2,1H3;(H,6,7)/t16-,19+;/m1./s1
InChIKeyCVROPWMRJPLUPB-VWJDFLIZSA-N
XLogP3.50
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone
CID 46991211
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154891868
(2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154890418
3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 154888534
[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-propylcyclopropyl]methanone
CID 46999411
2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione
CID 46994542
4-[4-(1,4-diazepan-1-ylmethyl)triazol-1-yl]-N-[(2R)-3-methylbutan-2-yl]piperidine-1-carboxamide
CID 30882220
(2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 95046771
4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
CID 154885616
[1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154888429
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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 171687025) is [(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is CCCC[C@@H]1C[C@@H]1C(=O)N1CCC(n2cc(CN3CCCC3)nn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is CVROPWMRJPLUPB-VWJDFLIZSA-N. The full InChI is InChI=1S/C20H33N5O.C2HF3O2/c1-2-3-6-16-13-19(16)20(26)24-11-7-18(8-12-24)25-15-17(21-22-25)14-23-9-4-5-10-23;3-2(4,5)1(6)7/h15-16,18-19H,2-14H2,1H3;(H,6,7)/t16-,19+;/m1./s1.
What are the key properties of [(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
[(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 473.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171687025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).