[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone

C20H15F6N5O2 — CID 118865510

IUPAC[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1cc(F)ccc1-n1nccn1)N1CCC(F)(F)[C@H]1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H15F6N5O2/c21-13-2-3-15(31-28-6-7-29-31)14(9-13)18(32)30-8-5-19(22,23)16(30)11-33-17-4-1-12(10-27-17)20(24,25)26/h1-4,6-7,9-10,16H,5,8,11H2/t16-/m1/s1
InChIKeyGYLJGKSVLFKMJO-MRXNPFEDSA-N
MW471.36 g/mol
LogP3.75
Rot. Bonds5

About [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone

[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118865510) has the molecular formula C20H15F6N5O2 and a molecular weight of 471.36 g/mol. Its IUPAC name is [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID118865510
Molecular FormulaC20H15F6N5O2
Molecular Weight471.36 g/mol
Exact Mass471.11
IUPAC Name[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1cc(F)ccc1-n1nccn1)N1CCC(F)(F)[C@H]1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H15F6N5O2/c21-13-2-3-15(31-28-6-7-29-31)14(9-13)18(32)30-8-5-19(22,23)16(30)11-33-17-4-1-12(10-27-17)20(24,25)26/h1-4,6-7,9-10,16H,5,8,11H2/t16-/m1/s1
InChIKeyGYLJGKSVLFKMJO-MRXNPFEDSA-N
XLogP3.75
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 118865510) is [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is O=C(c1cc(F)ccc1-n1nccn1)N1CCC(F)(F)[C@H]1COc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is GYLJGKSVLFKMJO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H15F6N5O2/c21-13-2-3-15(31-28-6-7-29-31)14(9-13)18(32)30-8-5-19(22,23)16(30)11-33-17-4-1-12(10-27-17)20(24,25)26/h1-4,6-7,9-10,16H,5,8,11H2/t16-/m1/s1.
What are the key properties of [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 471.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118865510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).