methyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate

C21H19F3N2O4 — CID 175135341

IUPACmethyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C[C@@H](Oc3ccc(C(F)(F)F)cc3)C[C@]2(C#N)CO)cc1
InChIInChI=1S/C21H19F3N2O4/c1-29-19(28)14-2-6-16(7-3-14)26-11-18(10-20(26,12-25)13-27)30-17-8-4-15(5-9-17)21(22,23)24/h2-9,18,27H,10-11,13H2,1H3/t18-,20-/m0/s1
InChIKeyWFVMRVQGTSJZAC-ICSRJNTNSA-N
MW420.39 g/mol
LogP3.40
Rot. Bonds5

About methyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate

methyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate (PubChem CID 175135341) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
PubChem CID175135341
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Namemethyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C[C@@H](Oc3ccc(C(F)(F)F)cc3)C[C@]2(C#N)CO)cc1
InChIInChI=1S/C21H19F3N2O4/c1-29-19(28)14-2-6-16(7-3-14)26-11-18(10-20(26,12-25)13-27)30-17-8-4-15(5-9-17)21(22,23)24/h2-9,18,27H,10-11,13H2,1H3/t18-,20-/m0/s1
InChIKeyWFVMRVQGTSJZAC-ICSRJNTNSA-N
XLogP3.40
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate (CID 175135341) is methyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C[C@@H](Oc3ccc(C(F)(F)F)cc3)C[C@]2(C#N)CO)cc1.
What is the InChIKey of methyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate?
The InChIKey is WFVMRVQGTSJZAC-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-29-19(28)14-2-6-16(7-3-14)26-11-18(10-20(26,12-25)13-27)30-17-8-4-15(5-9-17)21(22,23)24/h2-9,18,27H,10-11,13H2,1H3/t18-,20-/m0/s1.
What are the key properties of methyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate?
methyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate has a molecular weight of 420.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4S)-2-cyano-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 175135341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).