1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone

C20H22F3N3O3 — CID 178103082

IUPAC1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCOc1ccncc1C(O)[C@H]1C[C@@H](C)CN1C(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H22F3N3O3/c1-12-7-15(19(28)14-10-24-6-5-16(14)29-2)26(11-12)18(27)8-13-3-4-17(25-9-13)20(21,22)23/h3-6,9-10,12,15,19,28H,7-8,11H2,1-2H3/t12-,15-,19?/m1/s1
InChIKeySSZOQVJWRMKKOC-UWAXEDRTSA-N
MW409.41 g/mol
LogP3.02
Rot. Bonds5

About 1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone

1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 178103082) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is 1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID178103082
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCOc1ccncc1C(O)[C@H]1C[C@@H](C)CN1C(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H22F3N3O3/c1-12-7-15(19(28)14-10-24-6-5-16(14)29-2)26(11-12)18(27)8-13-3-4-17(25-9-13)20(21,22)23/h3-6,9-10,12,15,19,28H,7-8,11H2,1-2H3/t12-,15-,19?/m1/s1
InChIKeySSZOQVJWRMKKOC-UWAXEDRTSA-N
XLogP3.02
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone (CID 178103082) is 1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone is COc1ccncc1C(O)[C@H]1C[C@@H](C)CN1C(=O)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is SSZOQVJWRMKKOC-UWAXEDRTSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-12-7-15(19(28)14-10-24-6-5-16(14)29-2)26(11-12)18(27)8-13-3-4-17(25-9-13)20(21,22)23/h3-6,9-10,12,15,19,28H,7-8,11H2,1-2H3/t12-,15-,19?/m1/s1.
What are the key properties of 1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 409.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 178103082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).