(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone

C21H24F3N3O2 — CID 86271215

IUPAC(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@@H](Nc2ccc(C(F)(F)F)cn2)[C@@H]1C
InChIInChI=1S/C21H24F3N3O2/c1-3-29-18-9-5-4-7-16(18)20(28)27-12-6-8-17(14(27)2)26-19-11-10-15(13-25-19)21(22,23)24/h4-5,7,9-11,13-14,17H,3,6,8,12H2,1-2H3,(H,25,26)/t14-,17+/m0/s1
InChIKeyAJDWPJCBXKCGQC-WMLDXEAASA-N
MW407.44 g/mol
LogP4.60
Rot. Bonds5

About (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone

(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 86271215) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID86271215
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@@H](Nc2ccc(C(F)(F)F)cn2)[C@@H]1C
InChIInChI=1S/C21H24F3N3O2/c1-3-29-18-9-5-4-7-16(18)20(28)27-12-6-8-17(14(27)2)26-19-11-10-15(13-25-19)21(22,23)24/h4-5,7,9-11,13-14,17H,3,6,8,12H2,1-2H3,(H,25,26)/t14-,17+/m0/s1
InChIKeyAJDWPJCBXKCGQC-WMLDXEAASA-N
XLogP4.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 86271215) is (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is CCOc1ccccc1C(=O)N1CCC[C@@H](Nc2ccc(C(F)(F)F)cn2)[C@@H]1C.
What is the InChIKey of (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is AJDWPJCBXKCGQC-WMLDXEAASA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-3-29-18-9-5-4-7-16(18)20(28)27-12-6-8-17(14(27)2)26-19-11-10-15(13-25-19)21(22,23)24/h4-5,7,9-11,13-14,17H,3,6,8,12H2,1-2H3,(H,25,26)/t14-,17+/m0/s1.
What are the key properties of (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 407.44 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 86271215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).