[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone

C23H22F5N5O2 — CID 130341544

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ccccn2)C1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H22F5N5O2/c1-14-9-22(24,25)13-33(18(14)12-35-19-7-6-15(10-30-19)23(26,27)28)21(34)20-16(11-32(2)31-20)17-5-3-4-8-29-17/h3-8,10-11,14,18H,9,12-13H2,1-2H3/t14-,18?/m1/s1
InChIKeyMAHMAHCSODIXSE-IKJXHCRLSA-N
MW495.45 g/mol
LogP4.46
Rot. Bonds5

About [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone

[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone (PubChem CID 130341544) has the molecular formula C23H22F5N5O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone
PubChem CID130341544
Molecular FormulaC23H22F5N5O2
Molecular Weight495.45 g/mol
Exact Mass495.17
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ccccn2)C1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H22F5N5O2/c1-14-9-22(24,25)13-33(18(14)12-35-19-7-6-15(10-30-19)23(26,27)28)21(34)20-16(11-32(2)31-20)17-5-3-4-8-29-17/h3-8,10-11,14,18H,9,12-13H2,1-2H3/t14-,18?/m1/s1
InChIKeyMAHMAHCSODIXSE-IKJXHCRLSA-N
XLogP4.46
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone?
The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone (CID 130341544) is [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ccccn2)C1COc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone?
The InChIKey is MAHMAHCSODIXSE-IKJXHCRLSA-N. The full InChI is InChI=1S/C23H22F5N5O2/c1-14-9-22(24,25)13-33(18(14)12-35-19-7-6-15(10-30-19)23(26,27)28)21(34)20-16(11-32(2)31-20)17-5-3-4-8-29-17/h3-8,10-11,14,18H,9,12-13H2,1-2H3/t14-,18?/m1/s1.
What are the key properties of [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone has a molecular weight of 495.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(1-methyl-4-pyridin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 130341544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).