[2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone

C17H17ClF3N3O2 — CID 134698199

IUPAC[2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C[C@@H]2CN(C(=O)c3cc(C(F)(F)F)ccc3Cl)C[C@@H]2O)n[nH]1
InChIInChI=1S/C17H17ClF3N3O2/c1-9-4-12(23-22-9)5-10-7-24(8-15(10)25)16(26)13-6-11(17(19,20)21)2-3-14(13)18/h2-4,6,10,15,25H,5,7-8H2,1H3,(H,22,23)/t10-,15+/m1/s1
InChIKeyJKYUSOUMXOBPSE-BMIGLBTASA-N
MW387.79 g/mol
LogP3.07
Rot. Bonds3

About [2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone

[2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 134698199) has the molecular formula C17H17ClF3N3O2 and a molecular weight of 387.79 g/mol. Its IUPAC name is [2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID134698199
Molecular FormulaC17H17ClF3N3O2
Molecular Weight387.79 g/mol
Exact Mass387.10
IUPAC Name[2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C[C@@H]2CN(C(=O)c3cc(C(F)(F)F)ccc3Cl)C[C@@H]2O)n[nH]1
InChIInChI=1S/C17H17ClF3N3O2/c1-9-4-12(23-22-9)5-10-7-24(8-15(10)25)16(26)13-6-11(17(19,20)21)2-3-14(13)18/h2-4,6,10,15,25H,5,7-8H2,1H3,(H,22,23)/t10-,15+/m1/s1
InChIKeyJKYUSOUMXOBPSE-BMIGLBTASA-N
XLogP3.07
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone (CID 134698199) is [2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone is Cc1cc(C[C@@H]2CN(C(=O)c3cc(C(F)(F)F)ccc3Cl)C[C@@H]2O)n[nH]1.
What is the InChIKey of [2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is JKYUSOUMXOBPSE-BMIGLBTASA-N. The full InChI is InChI=1S/C17H17ClF3N3O2/c1-9-4-12(23-22-9)5-10-7-24(8-15(10)25)16(26)13-6-11(17(19,20)21)2-3-14(13)18/h2-4,6,10,15,25H,5,7-8H2,1H3,(H,22,23)/t10-,15+/m1/s1.
What are the key properties of [2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?
[2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 387.79 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(trifluoromethyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134698199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).