[(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C20H21F3N6O — CID 121314204

IUPAC[(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](c2cnn(CC(F)(F)F)c2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H21F3N6O/c1-14-6-7-15(16-10-26-27(11-16)13-20(21,22)23)12-28(14)19(30)17-4-2-3-5-18(17)29-24-8-9-25-29/h2-5,8-11,14-15H,6-7,12-13H2,1H3/t14-,15-/m1/s1
InChIKeyJMFSVRZCGLPYMB-HUUCEWRRSA-N
MW418.42 g/mol
LogP3.43
Rot. Bonds4

About [(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121314204) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is [(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID121314204
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name[(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](c2cnn(CC(F)(F)F)c2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H21F3N6O/c1-14-6-7-15(16-10-26-27(11-16)13-20(21,22)23)12-28(14)19(30)17-4-2-3-5-18(17)29-24-8-9-25-29/h2-5,8-11,14-15H,6-7,12-13H2,1H3/t14-,15-/m1/s1
InChIKeyJMFSVRZCGLPYMB-HUUCEWRRSA-N
XLogP3.43
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121314204) is [(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](c2cnn(CC(F)(F)F)c2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is JMFSVRZCGLPYMB-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-14-6-7-15(16-10-26-27(11-16)13-20(21,22)23)12-28(14)19(30)17-4-2-3-5-18(17)29-24-8-9-25-29/h2-5,8-11,14-15H,6-7,12-13H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 418.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121314204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).