[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone

C22H27F3N4O2 — CID 124740786

IUPAC[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESCC1CCN(C[C@H]2CCCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)C2)CC1
InChIInChI=1S/C22H27F3N4O2/c1-15-7-10-28(11-8-15)13-16-4-3-9-29(14-16)20(30)18-6-2-5-17(12-18)19-26-21(31-27-19)22(23,24)25/h2,5-6,12,15-16H,3-4,7-11,13-14H2,1H3/t16-/m1/s1
InChIKeyVCXWAGJDHWAJAF-MRXNPFEDSA-N
MW436.48 g/mol
LogP4.34
Rot. Bonds4

About [(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone

[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (PubChem CID 124740786) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is [(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
PubChem CID124740786
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESCC1CCN(C[C@H]2CCCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)C2)CC1
InChIInChI=1S/C22H27F3N4O2/c1-15-7-10-28(11-8-15)13-16-4-3-9-29(14-16)20(30)18-6-2-5-17(12-18)19-26-21(31-27-19)22(23,24)25/h2,5-6,12,15-16H,3-4,7-11,13-14H2,1H3/t16-/m1/s1
InChIKeyVCXWAGJDHWAJAF-MRXNPFEDSA-N
XLogP4.34
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 53327767
1-pyrrolidin-1-yl-2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]ethanone
CID 53327649
[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 52523347
(3-benzylpiperidin-1-yl)-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 71009872
2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 94821961
(3-methoxyphenyl)-[3-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperidin-1-yl]methanone
CID 132778970
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 44523934
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 53327739
2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 52518702
[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 53259017
[4-(pyridine-2-carbonyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 67325900
5-oxa-8-azaspiro[3.5]nonan-8-yl-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 138993980

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The IUPAC name of [(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (CID 124740786) is [(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.
What is the SMILES notation for [(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The canonical SMILES for [(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is CC1CCN(C[C@H]2CCCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)C2)CC1.
What is the InChIKey of [(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The InChIKey is VCXWAGJDHWAJAF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-15-7-10-28(11-8-15)13-16-4-3-9-29(14-16)20(30)18-6-2-5-17(12-18)19-26-21(31-27-19)22(23,24)25/h2,5-6,12,15-16H,3-4,7-11,13-14H2,1H3/t16-/m1/s1.
What are the key properties of [(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone has a molecular weight of 436.48 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is sourced from PubChem (CID 124740786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).