[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone

C22H20FN5O2 — CID 25478583

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2)nn1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H20FN5O2/c23-17-7-5-15(6-8-17)13-28-14-19(25-26-28)22(29)27-11-9-16(10-12-27)21-24-18-3-1-2-4-20(18)30-21/h1-8,14,16H,9-13H2
InChIKeyKVVGLVALXRERMX-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.63
Rot. Bonds4

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone (PubChem CID 25478583) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
PubChem CID25478583
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2)nn1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H20FN5O2/c23-17-7-5-15(6-8-17)13-28-14-19(25-26-28)22(29)27-11-9-16(10-12-27)21-24-18-3-1-2-4-20(18)30-21/h1-8,14,16H,9-13H2
InChIKeyKVVGLVALXRERMX-UHFFFAOYSA-N
XLogP3.63
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 38202837
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(4-fluorophenyl)imidazol-4-yl]methanone
CID 9120508
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 51144937
1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55787146
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 51291844
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 31187279
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-(2-chlorophenyl)furan-2-yl]methanone
CID 46653955
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 46471114
[(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25306511
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 86984028
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861
(1-benzyltriazol-4-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545055

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone (CID 25478583) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone is O=C(c1cn(Cc2ccc(F)cc2)nn1)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
The InChIKey is KVVGLVALXRERMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-17-7-5-15(6-8-17)13-28-14-19(25-26-28)22(29)27-11-9-16(10-12-27)21-24-18-3-1-2-4-20(18)30-21/h1-8,14,16H,9-13H2.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone has a molecular weight of 405.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone is sourced from PubChem (CID 25478583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).