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

C22H23F3N6O — CID 86271016

IUPAC[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C22H23F3N6O/c1-14-5-7-17(19(12-14)31-27-9-10-28-31)21(32)30-11-3-4-18(15(30)2)29-20-8-6-16(13-26-20)22(23,24)25/h5-10,12-13,15,18H,3-4,11H2,1-2H3,(H,26,29)/t15-,18+/m0/s1
InChIKeyZRBIBMLFZDCZSU-MAUKXSAKSA-N
MW444.46 g/mol
LogP4.09
Rot. Bonds4

About [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone

[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 86271016) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID86271016
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C22H23F3N6O/c1-14-5-7-17(19(12-14)31-27-9-10-28-31)21(32)30-11-3-4-18(15(30)2)29-20-8-6-16(13-26-20)22(23,24)25/h5-10,12-13,15,18H,3-4,11H2,1-2H3,(H,26,29)/t15-,18+/m0/s1
InChIKeyZRBIBMLFZDCZSU-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 [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 86271016) is [4-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 [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1.
What is the InChIKey of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is ZRBIBMLFZDCZSU-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-14-5-7-17(19(12-14)31-27-9-10-28-31)21(32)30-11-3-4-18(15(30)2)29-20-8-6-16(13-26-20)22(23,24)25/h5-10,12-13,15,18H,3-4,11H2,1-2H3,(H,26,29)/t15-,18+/m0/s1.
What are the key properties of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
[4-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 [4-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 86271016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).