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

C21H23F3N6OS — CID 123244107

IUPAC[5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC(C)C2CNc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C21H23F3N6OS/c1-13-5-6-16(30-26-7-8-27-30)15(10-13)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)
InChIKeyMPFRTOANWDWLDZ-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.40
Rot. Bonds5

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

[5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 123244107) has the molecular formula C21H23F3N6OS and a molecular weight of 464.52 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
PubChem CID123244107
Molecular FormulaC21H23F3N6OS
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name[5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC(C)C2CNc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C21H23F3N6OS/c1-13-5-6-16(30-26-7-8-27-30)15(10-13)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)
InChIKeyMPFRTOANWDWLDZ-UHFFFAOYSA-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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Related Compounds

[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
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025952
[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025807
[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 144903031
[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025760
[2-[[(5-cyclopropyl-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123139126
[(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025533
[5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone
CID 123574435
6-[[3-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-2-yl]methylamino]pyridazine-3-carbonitrile
CID 123869673
[5-iodo-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 118320280
[5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 148891659
[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025841

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 123244107) is [5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCC(C)C2CNc2nc(C(F)(F)F)cs2)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is MPFRTOANWDWLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6OS/c1-13-5-6-16(30-26-7-8-27-30)15(10-13)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).
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-[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 [5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123244107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).