(3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione

C14H18F3N5O2 — CID 99843538

IUPAC(3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCC(Cn3cncn3)CC2)C(=O)N1CC(F)(F)F
InChIInChI=1S/C14H18F3N5O2/c15-14(16,17)7-22-12(23)5-11(13(22)24)20-3-1-10(2-4-20)6-21-9-18-8-19-21/h8-11H,1-7H2/t11-/m1/s1
InChIKeySQSBHUTVYXMZRY-LLVKDONJSA-N
MW345.33 g/mol
LogP0.68
Rot. Bonds4

About (3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione

(3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione (PubChem CID 99843538) has the molecular formula C14H18F3N5O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is (3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
PubChem CID99843538
Molecular FormulaC14H18F3N5O2
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Name(3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCC(Cn3cncn3)CC2)C(=O)N1CC(F)(F)F
InChIInChI=1S/C14H18F3N5O2/c15-14(16,17)7-22-12(23)5-11(13(22)24)20-3-1-10(2-4-20)6-21-9-18-8-19-21/h8-11H,1-7H2/t11-/m1/s1
InChIKeySQSBHUTVYXMZRY-LLVKDONJSA-N
XLogP0.68
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-tert-butyl-4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone
CID 70758026
2-(1,2,4-Triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 45809901
[3-(1,2,4-Triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 72143053
(2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 94020952
(2R)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 94020954
(2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 94020956
(2R)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 94020957
[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 95736552
[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 95736553
(3S)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
CID 99843539
3-[4-(1,2,4-Triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
CID 121518856
2-(1H-1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethan-1-one
CID 126855033

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione (CID 99843538) is (3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione is O=C1C[C@@H](N2CCC(Cn3cncn3)CC2)C(=O)N1CC(F)(F)F.
What is the InChIKey of (3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione?
The InChIKey is SQSBHUTVYXMZRY-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18F3N5O2/c15-14(16,17)7-22-12(23)5-11(13(22)24)20-3-1-10(2-4-20)6-21-9-18-8-19-21/h8-11H,1-7H2/t11-/m1/s1.
What are the key properties of (3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione has a molecular weight of 345.33 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 99843538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).