1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone

C26H28FN3O3 — CID 55787146

IUPAC1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCC(C(=O)N2CCC(c3nc4ccccc4o3)CC2)C1
InChIInChI=1S/C26H28FN3O3/c27-21-9-7-18(8-10-21)16-24(31)30-13-3-4-20(17-30)26(32)29-14-11-19(12-15-29)25-28-22-5-1-2-6-23(22)33-25/h1-2,5-10,19-20H,3-4,11-17H2
InChIKeyYGGLSYMZFDIDMS-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.15
Rot. Bonds4

About 1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone

1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 55787146) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID55787146
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCC(C(=O)N2CCC(c3nc4ccccc4o3)CC2)C1
InChIInChI=1S/C26H28FN3O3/c27-21-9-7-18(8-10-21)16-24(31)30-13-3-4-20(17-30)26(32)29-14-11-19(12-15-29)25-28-22-5-1-2-6-23(22)33-25/h1-2,5-10,19-20H,3-4,11-17H2
InChIKeyYGGLSYMZFDIDMS-UHFFFAOYSA-N
XLogP4.15
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 43012683
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 39978026
4-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 38202837
1-[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]piperidin-4-one
CID 127769925
1-[3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 46546638
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 51291844
2-(4-fluorophenyl)-1-[3-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 110893860
1-[3-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55739986
2-(4-fluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 55743877
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 31187475
3-[1-[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 134800449

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 55787146) is 1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CCCC(C(=O)N2CCC(c3nc4ccccc4o3)CC2)C1.
What is the InChIKey of 1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is YGGLSYMZFDIDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c27-21-9-7-18(8-10-21)16-24(31)30-13-3-4-20(17-30)26(32)29-14-11-19(12-15-29)25-28-22-5-1-2-6-23(22)33-25/h1-2,5-10,19-20H,3-4,11-17H2.
What are the key properties of 1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 449.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 55787146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).