[(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone

C13H18F3N5O2 — CID 166434031

IUPAC[(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCc1nc([C@@H]2CCCN2C(=O)[C@@H]2C[C@@](O)(C(F)(F)F)CN2)n[nH]1
InChIInChI=1S/C13H18F3N5O2/c1-7-18-10(20-19-7)9-3-2-4-21(9)11(22)8-5-12(23,6-17-8)13(14,15)16/h8-9,17,23H,2-6H2,1H3,(H,18,19,20)/t8-,9-,12-/m0/s1
InChIKeyHOEOLCUHRAMELM-AUTRQRHGSA-N
MW333.31 g/mol
LogP0.43
Rot. Bonds2

About [(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone

[(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 166434031) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is [(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
PubChem CID166434031
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC Name[(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCc1nc([C@@H]2CCCN2C(=O)[C@@H]2C[C@@](O)(C(F)(F)F)CN2)n[nH]1
InChIInChI=1S/C13H18F3N5O2/c1-7-18-10(20-19-7)9-3-2-4-21(9)11(22)8-5-12(23,6-17-8)13(14,15)16/h8-9,17,23H,2-6H2,1H3,(H,18,19,20)/t8-,9-,12-/m0/s1
InChIKeyHOEOLCUHRAMELM-AUTRQRHGSA-N
XLogP0.43
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 128969712
2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 126445455
(1-cyclopentylpiperidin-4-yl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 126448533
N,N-dimethyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 91828477
3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 126445130
1H-indazol-3-yl-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 77079275
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 99994061
(6-methyl-3-pyridinyl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129491309
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 99972032
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 77091112
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 91842583

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone (CID 166434031) is [(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone is Cc1nc([C@@H]2CCCN2C(=O)[C@@H]2C[C@@](O)(C(F)(F)F)CN2)n[nH]1.
What is the InChIKey of [(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HOEOLCUHRAMELM-AUTRQRHGSA-N. The full InChI is InChI=1S/C13H18F3N5O2/c1-7-18-10(20-19-7)9-3-2-4-21(9)11(22)8-5-12(23,6-17-8)13(14,15)16/h8-9,17,23H,2-6H2,1H3,(H,18,19,20)/t8-,9-,12-/m0/s1.
What are the key properties of [(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
[(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 333.31 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166434031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).