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

C22H23F3N6O — CID 86271017

IUPAC[3-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c1-n1nccn1
InChIInChI=1S/C22H23F3N6O/c1-14-5-3-6-17(20(14)31-27-10-11-28-31)21(32)30-12-4-7-18(15(30)2)29-19-9-8-16(13-26-19)22(23,24)25/h3,5-6,8-11,13,15,18H,4,7,12H2,1-2H3,(H,26,29)/t15-,18+/m0/s1
InChIKeySJFIWVQBOPVOBS-MAUKXSAKSA-N
MW444.46 g/mol
LogP4.09
Rot. Bonds4

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

[3-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 86271017) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is [3-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID86271017
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name[3-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c1-n1nccn1
InChIInChI=1S/C22H23F3N6O/c1-14-5-3-6-17(20(14)31-27-10-11-28-31)21(32)30-12-4-7-18(15(30)2)29-19-9-8-16(13-26-19)22(23,24)25/h3,5-6,8-11,13,15,18H,4,7,12H2,1-2H3,(H,26,29)/t15-,18+/m0/s1
InChIKeySJFIWVQBOPVOBS-MAUKXSAKSA-N
XLogP4.09
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 86271017) is [3-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [3-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [3-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1cccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c1-n1nccn1.
What is the InChIKey of [3-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is SJFIWVQBOPVOBS-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-14-5-3-6-17(20(14)31-27-10-11-28-31)21(32)30-12-4-7-18(15(30)2)29-19-9-8-16(13-26-19)22(23,24)25/h3,5-6,8-11,13,15,18H,4,7,12H2,1-2H3,(H,26,29)/t15-,18+/m0/s1.
What are the key properties of [3-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
[3-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 444.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 86271017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).