[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone

C25H23F4N3O4 — CID 122536439

IUPAC[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone
SMILESNCc1cc(Oc2cc(C(=O)N3CC(O)C(F)C3)ccc2OCc2ccccc2)nc(C(F)(F)F)c1
InChIInChI=1S/C25H23F4N3O4/c26-18-12-32(13-19(18)33)24(34)17-6-7-20(35-14-15-4-2-1-3-5-15)21(10-17)36-23-9-16(11-30)8-22(31-23)25(27,28)29/h1-10,18-19,33H,11-14,30H2
InChIKeyXRSXHZVWZVOWLB-UHFFFAOYSA-N
MW505.47 g/mol
LogP4.09
Rot. Bonds7

About [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone

[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone (PubChem CID 122536439) has the molecular formula C25H23F4N3O4 and a molecular weight of 505.47 g/mol. Its IUPAC name is [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone
PubChem CID122536439
Molecular FormulaC25H23F4N3O4
Molecular Weight505.47 g/mol
Exact Mass505.16
IUPAC Name[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone
SMILESNCc1cc(Oc2cc(C(=O)N3CC(O)C(F)C3)ccc2OCc2ccccc2)nc(C(F)(F)F)c1
InChIInChI=1S/C25H23F4N3O4/c26-18-12-32(13-19(18)33)24(34)17-6-7-20(35-14-15-4-2-1-3-5-15)21(10-17)36-23-9-16(11-30)8-22(31-23)25(27,28)29/h1-10,18-19,33H,11-14,30H2
InChIKeyXRSXHZVWZVOWLB-UHFFFAOYSA-N
XLogP4.09
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone (CID 122536439) is [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone is NCc1cc(Oc2cc(C(=O)N3CC(O)C(F)C3)ccc2OCc2ccccc2)nc(C(F)(F)F)c1.
What is the InChIKey of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is XRSXHZVWZVOWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O4/c26-18-12-32(13-19(18)33)24(34)17-6-7-20(35-14-15-4-2-1-3-5-15)21(10-17)36-23-9-16(11-30)8-22(31-23)25(27,28)29/h1-10,18-19,33H,11-14,30H2.
What are the key properties of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone?
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 505.47 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 122536439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).