[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone

C23H21F3N4O2 — CID 90404180

IUPAC[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@H]1[C@H](Oc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-c1ncccn1
InChIInChI=1S/C23H21F3N4O2/c1-15-19(32-20-10-9-16(14-29-20)23(24,25)26)8-4-13-30(15)22(31)18-7-3-2-6-17(18)21-27-11-5-12-28-21/h2-3,5-7,9-12,14-15,19H,4,8,13H2,1H3/t15-,19+/m0/s1
InChIKeyQXXMPXNHRJWCKM-HNAYVOBHSA-N
MW442.44 g/mol
LogP4.63
Rot. Bonds4

About [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone

[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone (PubChem CID 90404180) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
PubChem CID90404180
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@H]1[C@H](Oc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-c1ncccn1
InChIInChI=1S/C23H21F3N4O2/c1-15-19(32-20-10-9-16(14-29-20)23(24,25)26)8-4-13-30(15)22(31)18-7-3-2-6-17(18)21-27-11-5-12-28-21/h2-3,5-7,9-12,14-15,19H,4,8,13H2,1H3/t15-,19+/m0/s1
InChIKeyQXXMPXNHRJWCKM-HNAYVOBHSA-N
XLogP4.63
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone (CID 90404180) is [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone is C[C@H]1[C@H](Oc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-c1ncccn1.
What is the InChIKey of [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is QXXMPXNHRJWCKM-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-15-19(32-20-10-9-16(14-29-20)23(24,25)26)8-4-13-30(15)22(31)18-7-3-2-6-17(18)21-27-11-5-12-28-21/h2-3,5-7,9-12,14-15,19H,4,8,13H2,1H3/t15-,19+/m0/s1.
What are the key properties of [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone?
[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 442.44 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 90404180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).