[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone

C15H17FN4O2 — CID 95726991

IUPAC[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCC[C@H](COc2cccc(F)c2)C1
InChIInChI=1S/C15H17FN4O2/c16-12-4-1-5-13(7-12)22-10-11-3-2-6-20(9-11)15(21)14-8-17-19-18-14/h1,4-5,7-8,11H,2-3,6,9-10H2,(H,17,18,19)/t11-/m0/s1
InChIKeyZAZXRDKRDKCOEK-NSHDSACASA-N
MW304.32 g/mol
LogP1.88
Rot. Bonds4

About [(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone

[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 95726991) has the molecular formula C15H17FN4O2 and a molecular weight of 304.32 g/mol. Its IUPAC name is [(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID95726991
Molecular FormulaC15H17FN4O2
Molecular Weight304.32 g/mol
Exact Mass304.13
IUPAC Name[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCC[C@H](COc2cccc(F)c2)C1
InChIInChI=1S/C15H17FN4O2/c16-12-4-1-5-13(7-12)22-10-11-3-2-6-20(9-11)15(21)14-8-17-19-18-14/h1,4-5,7-8,11H,2-3,6,9-10H2,(H,17,18,19)/t11-/m0/s1
InChIKeyZAZXRDKRDKCOEK-NSHDSACASA-N
XLogP1.88
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 70756243
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56879058
1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 70724052
[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 78081505
4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 95881091
1-[2-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 70712117
(2,6-dimethoxyphenyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110638674
1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 70770060
[3-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50846654
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 95885966
[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 94979993

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone (CID 95726991) is [(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1CCC[C@H](COc2cccc(F)c2)C1.
What is the InChIKey of [(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is ZAZXRDKRDKCOEK-NSHDSACASA-N. The full InChI is InChI=1S/C15H17FN4O2/c16-12-4-1-5-13(7-12)22-10-11-3-2-6-20(9-11)15(21)14-8-17-19-18-14/h1,4-5,7-8,11H,2-3,6,9-10H2,(H,17,18,19)/t11-/m0/s1.
What are the key properties of [(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone?
[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 304.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 95726991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).