(2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone

C17H14ClF4N3O2 — CID 122267530

IUPAC(2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C17H14ClF4N3O2/c18-13-8-10(19)3-4-12(13)15(26)25-7-1-2-11(9-25)27-16-23-6-5-14(24-16)17(20,21)22/h3-6,8,11H,1-2,7,9H2
InChIKeyXNQZYUIDSXVRNM-UHFFFAOYSA-N
MW403.76 g/mol
LogP3.97
Rot. Bonds3

About (2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone (PubChem CID 122267530) has the molecular formula C17H14ClF4N3O2 and a molecular weight of 403.76 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
PubChem CID122267530
Molecular FormulaC17H14ClF4N3O2
Molecular Weight403.76 g/mol
Exact Mass403.07
IUPAC Name(2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C17H14ClF4N3O2/c18-13-8-10(19)3-4-12(13)15(26)25-7-1-2-11(9-25)27-16-23-6-5-14(24-16)17(20,21)22/h3-6,8,11H,1-2,7,9H2
InChIKeyXNQZYUIDSXVRNM-UHFFFAOYSA-N
XLogP3.97
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.76
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylsulfanylphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267521
(5-hydroxy-3-pyridinyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267692
2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
CID 122267688
1H-indol-6-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267583
N-(3,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxamide
CID 122267746
1H-imidazol-5-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267691
1-benzofuran-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267512
[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbonyl]phenyl] acetate
CID 122267598
(2-methyl-1,3-thiazol-4-yl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267359
(2-chloro-4-fluorophenyl)-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]methanone
CID 122256291
4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one
CID 122267520
indolizin-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267617

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone (CID 122267530) is (2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone is O=C(c1ccc(F)cc1Cl)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The InChIKey is XNQZYUIDSXVRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF4N3O2/c18-13-8-10(19)3-4-12(13)15(26)25-7-1-2-11(9-25)27-16-23-6-5-14(24-16)17(20,21)22/h3-6,8,11H,1-2,7,9H2.
What are the key properties of (2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone has a molecular weight of 403.76 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone is sourced from PubChem (CID 122267530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).