[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone

C22H20F5N5O2 — CID 118320271

IUPAC[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(-n3nccn3)ccc(F)c2F)[C@@H]1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H20F5N5O2/c1-13-3-2-10-31(17(13)12-34-18-7-4-14(11-28-18)22(25,26)27)21(33)19-16(32-29-8-9-30-32)6-5-15(23)20(19)24/h4-9,11,13,17H,2-3,10,12H2,1H3/t13-,17-/m1/s1
InChIKeySCVOHANIJILCMX-CXAGYDPISA-N
MW481.43 g/mol
LogP4.28
Rot. Bonds5

About [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone

[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone (PubChem CID 118320271) has the molecular formula C22H20F5N5O2 and a molecular weight of 481.43 g/mol. Its IUPAC name is [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
PubChem CID118320271
Molecular FormulaC22H20F5N5O2
Molecular Weight481.43 g/mol
Exact Mass481.15
IUPAC Name[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(-n3nccn3)ccc(F)c2F)[C@@H]1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H20F5N5O2/c1-13-3-2-10-31(17(13)12-34-18-7-4-14(11-28-18)22(25,26)27)21(33)19-16(32-29-8-9-30-32)6-5-15(23)20(19)24/h4-9,11,13,17H,2-3,10,12H2,1H3/t13-,17-/m1/s1
InChIKeySCVOHANIJILCMX-CXAGYDPISA-N
XLogP4.28
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone?
The IUPAC name of [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone (CID 118320271) is [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone?
The canonical SMILES for [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone is C[C@@H]1CCCN(C(=O)c2c(-n3nccn3)ccc(F)c2F)[C@@H]1COc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone?
The InChIKey is SCVOHANIJILCMX-CXAGYDPISA-N. The full InChI is InChI=1S/C22H20F5N5O2/c1-13-3-2-10-31(17(13)12-34-18-7-4-14(11-28-18)22(25,26)27)21(33)19-16(32-29-8-9-30-32)6-5-15(23)20(19)24/h4-9,11,13,17H,2-3,10,12H2,1H3/t13-,17-/m1/s1.
What are the key properties of [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone?
[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone has a molecular weight of 481.43 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118320271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).