(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone

C26H28F6N2O4 — CID 139087671

IUPAC(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(O)CC1.O=C(c1ccc(C(F)(F)F)cc1)N1CCC(O)CC1
InChIInChI=1S/2C13H14F3NO2/c2*14-13(15,16)10-3-1-9(2-4-10)12(19)17-7-5-11(18)6-8-17/h2*1-4,11,18H,5-8H2
InChIKeySSAWSEIMRUADSZ-UHFFFAOYSA-N
MW546.51 g/mol
LogP4.60
Rot. Bonds2

About (4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone

(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 139087671) has the molecular formula C26H28F6N2O4 and a molecular weight of 546.51 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
PubChem CID139087671
Molecular FormulaC26H28F6N2O4
Molecular Weight546.51 g/mol
Exact Mass546.20
IUPAC Name(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(O)CC1.O=C(c1ccc(C(F)(F)F)cc1)N1CCC(O)CC1
InChIInChI=1S/2C13H14F3NO2/c2*14-13(15,16)10-3-1-9(2-4-10)12(19)17-7-5-11(18)6-8-17/h2*1-4,11,18H,5-8H2
InChIKeySSAWSEIMRUADSZ-UHFFFAOYSA-N
XLogP4.60
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 39381919
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84581680
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 43393959
[4-(triazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121164835
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675

Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone (CID 139087671) is (4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCC(O)CC1.O=C(c1ccc(C(F)(F)F)cc1)N1CCC(O)CC1.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is SSAWSEIMRUADSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14F3NO2/c2*14-13(15,16)10-3-1-9(2-4-10)12(19)17-7-5-11(18)6-8-17/h2*1-4,11,18H,5-8H2.
What are the key properties of (4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 546.51 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 139087671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).