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

C22H20F5N5O2S — CID 130341987

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC(F)(F)C[C@@H](C)C2COc2ccc(C(F)(F)F)cn2)c(-c2ncccn2)s1
InChIInChI=1S/C22H20F5N5O2S/c1-12-8-21(23,24)11-32(15(12)10-34-16-5-4-14(9-30-16)22(25,26)27)20(33)17-18(35-13(2)31-17)19-28-6-3-7-29-19/h3-7,9,12,15H,8,10-11H2,1-2H3/t12-,15?/m1/s1
InChIKeyOHOBBXRDRWAMHG-KEKZHRQWSA-N
MW513.49 g/mol
LogP4.89
Rot. Bonds5

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

[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 130341987) has the molecular formula C22H20F5N5O2S and a molecular weight of 513.49 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID130341987
Molecular FormulaC22H20F5N5O2S
Molecular Weight513.49 g/mol
Exact Mass513.13
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC(F)(F)C[C@@H](C)C2COc2ccc(C(F)(F)F)cn2)c(-c2ncccn2)s1
InChIInChI=1S/C22H20F5N5O2S/c1-12-8-21(23,24)11-32(15(12)10-34-16-5-4-14(9-30-16)22(25,26)27)20(33)17-18(35-13(2)31-17)19-28-6-3-7-29-19/h3-7,9,12,15H,8,10-11H2,1-2H3/t12-,15?/m1/s1
InChIKeyOHOBBXRDRWAMHG-KEKZHRQWSA-N
XLogP4.89
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone (CID 130341987) is [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CC(F)(F)C[C@@H](C)C2COc2ccc(C(F)(F)F)cn2)c(-c2ncccn2)s1.
What is the InChIKey of [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is OHOBBXRDRWAMHG-KEKZHRQWSA-N. The full InChI is InChI=1S/C22H20F5N5O2S/c1-12-8-21(23,24)11-32(15(12)10-34-16-5-4-14(9-30-16)22(25,26)27)20(33)17-18(35-13(2)31-17)19-28-6-3-7-29-19/h3-7,9,12,15H,8,10-11H2,1-2H3/t12-,15?/m1/s1.
What are the key properties of [(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 513.49 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 130341987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).