[3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone

C22H22ClF3N6O — CID 147184623

IUPAC[3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2cccc(Cl)c2-n2nccn2)[C@@H]1CCc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H22ClF3N6O/c1-14-4-3-11-31(18(14)7-8-19-27-12-15(13-28-19)22(24,25)26)21(33)16-5-2-6-17(23)20(16)32-29-9-10-30-32/h2,5-6,9-10,12-14,18H,3-4,7-8,11H2,1H3/t14-,18-/m1/s1
InChIKeyCAFVQJNQIYIASI-RDTXWAMCSA-N
MW478.91 g/mol
LogP4.60
Rot. Bonds5

About [3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone

[3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone (PubChem CID 147184623) has the molecular formula C22H22ClF3N6O and a molecular weight of 478.91 g/mol. Its IUPAC name is [3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
PubChem CID147184623
Molecular FormulaC22H22ClF3N6O
Molecular Weight478.91 g/mol
Exact Mass478.15
IUPAC Name[3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2cccc(Cl)c2-n2nccn2)[C@@H]1CCc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H22ClF3N6O/c1-14-4-3-11-31(18(14)7-8-19-27-12-15(13-28-19)22(24,25)26)21(33)16-5-2-6-17(23)20(16)32-29-9-10-30-32/h2,5-6,9-10,12-14,18H,3-4,7-8,11H2,1H3/t14-,18-/m1/s1
InChIKeyCAFVQJNQIYIASI-RDTXWAMCSA-N
XLogP4.60
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3,6-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
CID 149421800
(4-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
CID 161253749
(4-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
CID 159879394
[3-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025653
[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,3S)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147393039
[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 161020051
[2-chloro-6-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123315650
[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 146891084
[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 123505316
(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
CID 147421316
[4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123463578
[3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025772

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone?
The IUPAC name of [3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone (CID 147184623) is [3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone?
The canonical SMILES for [3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone is C[C@@H]1CCCN(C(=O)c2cccc(Cl)c2-n2nccn2)[C@@H]1CCc1ncc(C(F)(F)F)cn1.
What is the InChIKey of [3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone?
The InChIKey is CAFVQJNQIYIASI-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H22ClF3N6O/c1-14-4-3-11-31(18(14)7-8-19-27-12-15(13-28-19)22(24,25)26)21(33)16-5-2-6-17(23)20(16)32-29-9-10-30-32/h2,5-6,9-10,12-14,18H,3-4,7-8,11H2,1H3/t14-,18-/m1/s1.
What are the key properties of [3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone?
[3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone has a molecular weight of 478.91 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 147184623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).