[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone

C23H22F5N5O — CID 161020051

IUPAC[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2cc(F)c(F)cc2-n2nccn2)[C@@H]1CCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H22F5N5O/c1-14-3-2-10-32(20(14)7-6-16-5-4-15(13-29-16)23(26,27)28)22(34)17-11-18(24)19(25)12-21(17)33-30-8-9-31-33/h4-5,8-9,11-14,20H,2-3,6-7,10H2,1H3/t14-,20-/m1/s1
InChIKeyTYFZXRLNCYFZFX-JLTOFOAXSA-N
MW479.45 g/mol
LogP4.83
Rot. Bonds5

About [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone

[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone (PubChem CID 161020051) has the molecular formula C23H22F5N5O and a molecular weight of 479.45 g/mol. Its IUPAC name is [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
PubChem CID161020051
Molecular FormulaC23H22F5N5O
Molecular Weight479.45 g/mol
Exact Mass479.17
IUPAC Name[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2cc(F)c(F)cc2-n2nccn2)[C@@H]1CCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H22F5N5O/c1-14-3-2-10-32(20(14)7-6-16-5-4-15(13-29-16)23(26,27)28)22(34)17-11-18(24)19(25)12-21(17)33-30-8-9-31-33/h4-5,8-9,11-14,20H,2-3,6-7,10H2,1H3/t14-,20-/m1/s1
InChIKeyTYFZXRLNCYFZFX-JLTOFOAXSA-N
XLogP4.83
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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-(triazol-1-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147785003
[5-methyl-2-(4-methyltriazol-1-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147144518
(2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 149209874
4-methyl-2-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-1-carbonyl]benzonitrile
CID 149105366
[5-methyl-2-(1H-pyrazol-5-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 148575708
[5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 149117607
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 134267096
[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
[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-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123888955
[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 [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone?
The IUPAC name of [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) is [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone?
The canonical SMILES for [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone is C[C@@H]1CCCN(C(=O)c2cc(F)c(F)cc2-n2nccn2)[C@@H]1CCc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone?
The InChIKey is TYFZXRLNCYFZFX-JLTOFOAXSA-N. The full InChI is InChI=1S/C23H22F5N5O/c1-14-3-2-10-32(20(14)7-6-16-5-4-15(13-29-16)23(26,27)28)22(34)17-11-18(24)19(25)12-21(17)33-30-8-9-31-33/h4-5,8-9,11-14,20H,2-3,6-7,10H2,1H3/t14-,20-/m1/s1.
What are the key properties of [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone?
[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone has a molecular weight of 479.45 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 161020051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).