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

C22H24F3N7O — CID 129025952

IUPAC[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)C2CNc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H24F3N7O/c1-14-5-6-17(32-28-9-10-29-32)16(12-14)20(33)31-11-3-4-15(2)18(31)13-27-21-26-8-7-19(30-21)22(23,24)25/h5-10,12,15,18H,3-4,11,13H2,1-2H3,(H,26,27,30)/t15-,18?/m1/s1
InChIKeyGLSUOGDEYDDDIC-NNJIEVJOSA-N
MW459.48 g/mol
LogP3.74
Rot. Bonds5

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

[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 129025952) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
PubChem CID129025952
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)C2CNc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H24F3N7O/c1-14-5-6-17(32-28-9-10-29-32)16(12-14)20(33)31-11-3-4-15(2)18(31)13-27-21-26-8-7-19(30-21)22(23,24)25/h5-10,12,15,18H,3-4,11,13H2,1-2H3,(H,26,27,30)/t15-,18?/m1/s1
InChIKeyGLSUOGDEYDDDIC-NNJIEVJOSA-N
XLogP3.74
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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
[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 144903031
[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025807
[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
[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-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-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-methyl-2-(triazol-2-yl)phenyl]-[(2R,3S)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147393039
[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]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 129025952) is [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)C2CNc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is GLSUOGDEYDDDIC-NNJIEVJOSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-14-5-6-17(32-28-9-10-29-32)16(12-14)20(33)31-11-3-4-15(2)18(31)13-27-21-26-8-7-19(30-21)22(23,24)25/h5-10,12,15,18H,3-4,11,13H2,1-2H3,(H,26,27,30)/t15-,18?/m1/s1.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 459.48 g/mol, XLogP of 3.74, 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]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 129025952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).