[4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid

C21H32F3N7O3 — CID 154891358

IUPAC[4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCn1nc(C(C)C)cc1C(=O)N1CCC(n2cc(C(C)(C)N)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N7O.C2HF3O2/c1-6-25-16(11-15(22-25)13(2)3)18(27)24-9-7-14(8-10-24)26-12-17(21-23-26)19(4,5)20;3-2(4,5)1(6)7/h11-14H,6-10,20H2,1-5H3;(H,6,7)
InChIKeyWGEBXDMPZZBXOD-UHFFFAOYSA-N
MW487.53 g/mol
LogP2.92
Rot. Bonds5

About [4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid

[4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154891358) has the molecular formula C21H32F3N7O3 and a molecular weight of 487.53 g/mol. Its IUPAC name is [4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154891358
Molecular FormulaC21H32F3N7O3
Molecular Weight487.53 g/mol
Exact Mass487.25
IUPAC Name[4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCn1nc(C(C)C)cc1C(=O)N1CCC(n2cc(C(C)(C)N)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N7O.C2HF3O2/c1-6-25-16(11-15(22-25)13(2)3)18(27)24-9-7-14(8-10-24)26-12-17(21-23-26)19(4,5)20;3-2(4,5)1(6)7/h11-14H,6-10,20H2,1-5H3;(H,6,7)
InChIKeyWGEBXDMPZZBXOD-UHFFFAOYSA-N
XLogP2.92
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 154891358) is [4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid is CCn1nc(C(C)C)cc1C(=O)N1CCC(n2cc(C(C)(C)N)nn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WGEBXDMPZZBXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O.C2HF3O2/c1-6-25-16(11-15(22-25)13(2)3)18(27)24-9-7-14(8-10-24)26-12-17(21-23-26)19(4,5)20;3-2(4,5)1(6)7/h11-14H,6-10,20H2,1-5H3;(H,6,7).
What are the key properties of [4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
[4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 487.53 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).