2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide

C26H28F3N3O3 — CID 175239520

IUPAC2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
SMILESC[C@@H](c1ccc(C#N)cc1)C1CC(C(N)=O)(N2CCC(Oc3cccc(C(F)(F)F)c3)C2)CCO1
InChIInChI=1S/C26H28F3N3O3/c1-17(19-7-5-18(15-30)6-8-19)23-14-25(24(31)33,10-12-34-23)32-11-9-22(16-32)35-21-4-2-3-20(13-21)26(27,28)29/h2-8,13,17,22-23H,9-12,14,16H2,1H3,(H2,31,33)/t17-,22?,23?,25?/m0/s1
InChIKeyJFIZRUJJNNAHAD-HFMJLESPSA-N
MW487.52 g/mol
LogP4.24
Rot. Bonds6

About 2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide

2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide (PubChem CID 175239520) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
PubChem CID175239520
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
SMILESC[C@@H](c1ccc(C#N)cc1)C1CC(C(N)=O)(N2CCC(Oc3cccc(C(F)(F)F)c3)C2)CCO1
InChIInChI=1S/C26H28F3N3O3/c1-17(19-7-5-18(15-30)6-8-19)23-14-25(24(31)33,10-12-34-23)32-11-9-22(16-32)35-21-4-2-3-20(13-21)26(27,28)29/h2-8,13,17,22-23H,9-12,14,16H2,1H3,(H2,31,33)/t17-,22?,23?,25?/m0/s1
InChIKeyJFIZRUJJNNAHAD-HFMJLESPSA-N
XLogP4.24
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The IUPAC name of 2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide (CID 175239520) is 2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide is C[C@@H](c1ccc(C#N)cc1)C1CC(C(N)=O)(N2CCC(Oc3cccc(C(F)(F)F)c3)C2)CCO1.
What is the InChIKey of 2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
The InChIKey is JFIZRUJJNNAHAD-HFMJLESPSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-17(19-7-5-18(15-30)6-8-19)23-14-25(24(31)33,10-12-34-23)32-11-9-22(16-32)35-21-4-2-3-20(13-21)26(27,28)29/h2-8,13,17,22-23H,9-12,14,16H2,1H3,(H2,31,33)/t17-,22?,23?,25?/m0/s1.
What are the key properties of 2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide?
2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide has a molecular weight of 487.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-cyanophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide is sourced from PubChem (CID 175239520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).