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

C23H20F4N4O2 — CID 90404753

IUPAC(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESC[C@H]1[C@H](Oc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1cccc(F)c1-c1ncccn1
InChIInChI=1S/C23H20F4N4O2/c1-14-18(33-19-9-8-15(13-30-19)23(25,26)27)7-3-12-31(14)22(32)16-5-2-6-17(24)20(16)21-28-10-4-11-29-21/h2,4-6,8-11,13-14,18H,3,7,12H2,1H3/t14-,18+/m0/s1
InChIKeyJPAPUPPGEJYFCC-KBXCAEBGSA-N
MW460.43 g/mol
LogP4.77
Rot. Bonds4

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

(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (PubChem CID 90404753) has the molecular formula C23H20F4N4O2 and a molecular weight of 460.43 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
PubChem CID90404753
Molecular FormulaC23H20F4N4O2
Molecular Weight460.43 g/mol
Exact Mass460.15
IUPAC Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESC[C@H]1[C@H](Oc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1cccc(F)c1-c1ncccn1
InChIInChI=1S/C23H20F4N4O2/c1-14-18(33-19-9-8-15(13-30-19)23(25,26)27)7-3-12-31(14)22(32)16-5-2-6-17(24)20(16)21-28-10-4-11-29-21/h2,4-6,8-11,13-14,18H,3,7,12H2,1H3/t14-,18+/m0/s1
InChIKeyJPAPUPPGEJYFCC-KBXCAEBGSA-N
XLogP4.77
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (CID 90404753) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is C[C@H]1[C@H](Oc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1cccc(F)c1-c1ncccn1.
What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The InChIKey is JPAPUPPGEJYFCC-KBXCAEBGSA-N. The full InChI is InChI=1S/C23H20F4N4O2/c1-14-18(33-19-9-8-15(13-30-19)23(25,26)27)7-3-12-31(14)22(32)16-5-2-6-17(24)20(16)21-28-10-4-11-29-21/h2,4-6,8-11,13-14,18H,3,7,12H2,1H3/t14-,18+/m0/s1.
What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone has a molecular weight of 460.43 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is sourced from PubChem (CID 90404753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).