[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone

C20H17F4N3O2 — CID 162432682

IUPAC[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2ccc3oc(-c4cccc(F)c4)nc3c2)CC1C(F)(F)F
InChIInChI=1S/C20H17F4N3O2/c1-26-7-8-27(11-17(26)20(22,23)24)19(28)13-5-6-16-15(10-13)25-18(29-16)12-3-2-4-14(21)9-12/h2-6,9-10,17H,7-8,11H2,1H3
InChIKeyCUIVOIIFMKVQIG-UHFFFAOYSA-N
MW407.37 g/mol
LogP3.95
Rot. Bonds2

About [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone

[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone (PubChem CID 162432682) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone
PubChem CID162432682
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2ccc3oc(-c4cccc(F)c4)nc3c2)CC1C(F)(F)F
InChIInChI=1S/C20H17F4N3O2/c1-26-7-8-27(11-17(26)20(22,23)24)19(28)13-5-6-16-15(10-13)25-18(29-16)12-3-2-4-14(21)9-12/h2-6,9-10,17H,7-8,11H2,1H3
InChIKeyCUIVOIIFMKVQIG-UHFFFAOYSA-N
XLogP3.95
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432808
[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone
CID 162432684
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125
(2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 97276709
2-(3-fluorophenyl)-N-(4-methoxy-1-methylpyrrolidin-3-yl)-1,3-benzoxazole-5-carboxamide
CID 156605158
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 25301482
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]propan-1-one
CID 82305496
4-tert-butyl-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23960249
2-(3-fluorophenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-benzoxazole-5-carboxamide
CID 26336754
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
CID 97280636
[2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432686
[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 50850755

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone (CID 162432682) is [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone is CN1CCN(C(=O)c2ccc3oc(-c4cccc(F)c4)nc3c2)CC1C(F)(F)F.
What is the InChIKey of [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone?
The InChIKey is CUIVOIIFMKVQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c1-26-7-8-27(11-17(26)20(22,23)24)19(28)13-5-6-16-15(10-13)25-18(29-16)12-3-2-4-14(21)9-12/h2-6,9-10,17H,7-8,11H2,1H3.
What are the key properties of [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone?
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone has a molecular weight of 407.37 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 162432682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).