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

C23H23F3N6O — CID 86271117

IUPAC(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1
InChIInChI=1S/C23H23F3N6O/c1-14-6-8-17(21-27-10-4-11-28-21)20(30-14)22(33)32-12-3-5-18(15(32)2)31-19-9-7-16(13-29-19)23(24,25)26/h4,6-11,13,15,18H,3,5,12H2,1-2H3,(H,29,31)/t15-,18+/m0/s1
InChIKeyWHHWZBWQEJZPKB-MAUKXSAKSA-N
MW456.47 g/mol
LogP4.37
Rot. Bonds4

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

(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 86271117) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID86271117
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1
InChIInChI=1S/C23H23F3N6O/c1-14-6-8-17(21-27-10-4-11-28-21)20(30-14)22(33)32-12-3-5-18(15(32)2)31-19-9-7-16(13-29-19)23(24,25)26/h4,6-11,13,15,18H,3,5,12H2,1-2H3,(H,29,31)/t15-,18+/m0/s1
InChIKeyWHHWZBWQEJZPKB-MAUKXSAKSA-N
XLogP4.37
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 86271117) is (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1.
What is the InChIKey of (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is WHHWZBWQEJZPKB-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-14-6-8-17(21-27-10-4-11-28-21)20(30-14)22(33)32-12-3-5-18(15(32)2)31-19-9-7-16(13-29-19)23(24,25)26/h4,6-11,13,15,18H,3,5,12H2,1-2H3,(H,29,31)/t15-,18+/m0/s1.
What are the key properties of (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 456.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 86271117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).