(3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone

C21H25F3N4O2 — CID 90442580

IUPAC(3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1CCC[C@@H](Nc2ccc(C(F)(F)F)cn2)[C@@H]1C
InChIInChI=1S/C21H25F3N4O2/c1-4-30-17-9-7-13(2)26-19(17)20(29)28-11-5-6-16(14(28)3)27-18-10-8-15(12-25-18)21(22,23)24/h7-10,12,14,16H,4-6,11H2,1-3H3,(H,25,27)/t14-,16+/m0/s1
InChIKeyWBNDJIUHFUOZRK-GOEBONIOSA-N
MW422.45 g/mol
LogP4.31
Rot. Bonds5

About (3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone

(3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 90442580) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is (3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID90442580
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name(3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1CCC[C@@H](Nc2ccc(C(F)(F)F)cn2)[C@@H]1C
InChIInChI=1S/C21H25F3N4O2/c1-4-30-17-9-7-13(2)26-19(17)20(29)28-11-5-6-16(14(28)3)27-18-10-8-15(12-25-18)21(22,23)24/h7-10,12,14,16H,4-6,11H2,1-3H3,(H,25,27)/t14-,16+/m0/s1
InChIKeyWBNDJIUHFUOZRK-GOEBONIOSA-N
XLogP4.31
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 90442580) is (3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is CCOc1ccc(C)nc1C(=O)N1CCC[C@@H](Nc2ccc(C(F)(F)F)cn2)[C@@H]1C.
What is the InChIKey of (3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is WBNDJIUHFUOZRK-GOEBONIOSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-4-30-17-9-7-13(2)26-19(17)20(29)28-11-5-6-16(14(28)3)27-18-10-8-15(12-25-18)21(22,23)24/h7-10,12,14,16H,4-6,11H2,1-3H3,(H,25,27)/t14-,16+/m0/s1.
What are the key properties of (3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
(3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 422.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 90442580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).