(2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide

C18H17F4N3O2 — CID 122555288

IUPAC(2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CC[C@H](c2ccc(OC(c3ccccc3F)C(F)(F)F)nc2)N1
InChIInChI=1S/C18H17F4N3O2/c19-12-4-2-1-3-11(12)16(18(20,21)22)27-15-8-5-10(9-24-15)13-6-7-14(25-13)17(23)26/h1-5,8-9,13-14,16,25H,6-7H2,(H2,23,26)/t13-,14+,16?/m1/s1
InChIKeyFPBAUIPWZLVRJB-CNYCQXTOSA-N
MW383.35 g/mol
LogP3.18
Rot. Bonds5

About (2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide

(2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 122555288) has the molecular formula C18H17F4N3O2 and a molecular weight of 383.35 g/mol. Its IUPAC name is (2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID122555288
Molecular FormulaC18H17F4N3O2
Molecular Weight383.35 g/mol
Exact Mass383.13
IUPAC Name(2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CC[C@H](c2ccc(OC(c3ccccc3F)C(F)(F)F)nc2)N1
InChIInChI=1S/C18H17F4N3O2/c19-12-4-2-1-3-11(12)16(18(20,21)22)27-15-8-5-10(9-24-15)13-6-7-14(25-13)17(23)26/h1-5,8-9,13-14,16,25H,6-7H2,(H2,23,26)/t13-,14+,16?/m1/s1
InChIKeyFPBAUIPWZLVRJB-CNYCQXTOSA-N
XLogP3.18
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide (CID 122555288) is (2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CC[C@H](c2ccc(OC(c3ccccc3F)C(F)(F)F)nc2)N1.
What is the InChIKey of (2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is FPBAUIPWZLVRJB-CNYCQXTOSA-N. The full InChI is InChI=1S/C18H17F4N3O2/c19-12-4-2-1-3-11(12)16(18(20,21)22)27-15-8-5-10(9-24-15)13-6-7-14(25-13)17(23)26/h1-5,8-9,13-14,16,25H,6-7H2,(H2,23,26)/t13-,14+,16?/m1/s1.
What are the key properties of (2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide?
(2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 383.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[6-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]-3-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122555288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).