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

C20H20F3N7O — CID 86271115

IUPAC[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESC[C@H]1[C@H](Nc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ncccc1-n1nccn1
InChIInChI=1S/C20H20F3N7O/c1-13-15(28-17-7-6-14(12-25-17)20(21,22)23)4-3-11-29(13)19(31)18-16(5-2-8-24-18)30-26-9-10-27-30/h2,5-10,12-13,15H,3-4,11H2,1H3,(H,25,28)/t13-,15+/m0/s1
InChIKeyNLUCVMHLJAHINB-DZGCQCFKSA-N
MW431.42 g/mol
LogP3.18
Rot. Bonds4

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

[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 86271115) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID86271115
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESC[C@H]1[C@H](Nc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ncccc1-n1nccn1
InChIInChI=1S/C20H20F3N7O/c1-13-15(28-17-7-6-14(12-25-17)20(21,22)23)4-3-11-29(13)19(31)18-16(5-2-8-24-18)30-26-9-10-27-30/h2,5-10,12-13,15H,3-4,11H2,1H3,(H,25,28)/t13-,15+/m0/s1
InChIKeyNLUCVMHLJAHINB-DZGCQCFKSA-N
XLogP3.18
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone (CID 86271115) is [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone is C[C@H]1[C@H](Nc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ncccc1-n1nccn1.
What is the InChIKey of [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is NLUCVMHLJAHINB-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-13-15(28-17-7-6-14(12-25-17)20(21,22)23)4-3-11-29(13)19(31)18-16(5-2-8-24-18)30-26-9-10-27-30/h2,5-10,12-13,15H,3-4,11H2,1H3,(H,25,28)/t13-,15+/m0/s1.
What are the key properties of [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 431.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 86271115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).