[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone

C18H17F4N3O3 — CID 175217478

IUPAC[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
SMILESCNc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C18H17F4N3O3/c1-23-11-6-15(18(20,21)22)24-16(7-11)28-12-4-2-3-10(5-12)17(27)25-8-13(19)14(26)9-25/h2-7,13-14,26H,8-9H2,1H3,(H,23,24)/t13-,14-/m1/s1
InChIKeyPPMMLTQKOHIMPU-ZIAGYGMSSA-N
MW399.34 g/mol
LogP3.09
Rot. Bonds4

About [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone

[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone (PubChem CID 175217478) has the molecular formula C18H17F4N3O3 and a molecular weight of 399.34 g/mol. Its IUPAC name is [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
PubChem CID175217478
Molecular FormulaC18H17F4N3O3
Molecular Weight399.34 g/mol
Exact Mass399.12
IUPAC Name[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
SMILESCNc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C18H17F4N3O3/c1-23-11-6-15(18(20,21)22)24-16(7-11)28-12-4-2-3-10(5-12)17(27)25-8-13(19)14(26)9-25/h2-7,13-14,26H,8-9H2,1H3,(H,23,24)/t13-,14-/m1/s1
InChIKeyPPMMLTQKOHIMPU-ZIAGYGMSSA-N
XLogP3.09
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone?
The IUPAC name of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone (CID 175217478) is [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone.
What is the SMILES notation for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone?
The canonical SMILES for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone is CNc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone?
The InChIKey is PPMMLTQKOHIMPU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H17F4N3O3/c1-23-11-6-15(18(20,21)22)24-16(7-11)28-12-4-2-3-10(5-12)17(27)25-8-13(19)14(26)9-25/h2-7,13-14,26H,8-9H2,1H3,(H,23,24)/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone?
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone has a molecular weight of 399.34 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone is sourced from PubChem (CID 175217478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).