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

C21H23F3N6OS — CID 118309980

IUPAC[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc(C(F)(F)F)cs2)c(-n2nccn2)c1
InChIInChI=1S/C21H23F3N6OS/c1-13-5-6-15(16(10-13)30-26-7-8-27-30)19(31)29-9-3-4-14(2)17(29)11-25-20-28-18(12-32-20)21(22,23)24/h5-8,10,12,14,17H,3-4,9,11H2,1-2H3,(H,25,28)/t14-,17-/m1/s1
InChIKeyWSJNIYVHWZCDEC-RHSMWYFYSA-N
MW464.52 g/mol
LogP4.40
Rot. Bonds5

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

[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 118309980) has the molecular formula C21H23F3N6OS and a molecular weight of 464.52 g/mol. Its IUPAC name is [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
PubChem CID118309980
Molecular FormulaC21H23F3N6OS
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc(C(F)(F)F)cs2)c(-n2nccn2)c1
InChIInChI=1S/C21H23F3N6OS/c1-13-5-6-15(16(10-13)30-26-7-8-27-30)19(31)29-9-3-4-14(2)17(29)11-25-20-28-18(12-32-20)21(22,23)24/h5-8,10,12,14,17H,3-4,9,11H2,1-2H3,(H,25,28)/t14-,17-/m1/s1
InChIKeyWSJNIYVHWZCDEC-RHSMWYFYSA-N
XLogP4.40
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 118309980) is [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc(C(F)(F)F)cs2)c(-n2nccn2)c1.
What is the InChIKey of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is WSJNIYVHWZCDEC-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H23F3N6OS/c1-13-5-6-15(16(10-13)30-26-7-8-27-30)19(31)29-9-3-4-14(2)17(29)11-25-20-28-18(12-32-20)21(22,23)24/h5-8,10,12,14,17H,3-4,9,11H2,1-2H3,(H,25,28)/t14-,17-/m1/s1.
What are the key properties of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone?
[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 464.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118309980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).