2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid

C27H23F3N2O3 — CID 70692257

IUPAC2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIInChI=1S/C27H23F3N2O3/c28-27(29,30)22-14-20(6-8-21(22)18-4-2-1-3-5-18)26-31-23-15-19(7-9-24(23)35-26)17-10-12-32(13-11-17)16-25(33)34/h1-9,14-15,17H,10-13,16H2,(H,33,34)
InChIKeyNPUWSRSKCVFDEY-UHFFFAOYSA-N
MW480.49 g/mol
LogP6.44
Rot. Bonds5

About 2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid

2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid (PubChem CID 70692257) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid
PubChem CID70692257
Molecular FormulaC27H23F3N2O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIInChI=1S/C27H23F3N2O3/c28-27(29,30)22-14-20(6-8-21(22)18-4-2-1-3-5-18)26-31-23-15-19(7-9-24(23)35-26)17-10-12-32(13-11-17)16-25(33)34/h1-9,14-15,17H,10-13,16H2,(H,33,34)
InChIKeyNPUWSRSKCVFDEY-UHFFFAOYSA-N
XLogP6.44
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Flunoxaprofen
CID 68869
Fluorescent brightener 367
CID 78769
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
Benzoxazole, 5-methyl-2-(4-methylphenyl)-
CID 85307
US11572366, Example 11
CID 129138000
H-Dmt-Tic-NH-CH2-Boa
CID 44451689
1-{2-[4-(1,3-Benzoxazol-2-yloxy)phenoxy]ethyl}-4-phenylpiperidin-4-ol
CID 11373792
{4-[4-(1,3-Benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone
CID 117631954
[(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57397746
US9714221, Example 192
CID 130233229
(4-(4-(6-Fluorobenzo[d]oxazol-2-yl)benzoyl)piperazin-1-yl)(1-hydroxycyclopropyl)methanone
CID 118621601

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid (CID 70692257) is 2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1.
What is the InChIKey of 2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid?
The InChIKey is NPUWSRSKCVFDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c28-27(29,30)22-14-20(6-8-21(22)18-4-2-1-3-5-18)26-31-23-15-19(7-9-24(23)35-26)17-10-12-32(13-11-17)16-25(33)34/h1-9,14-15,17H,10-13,16H2,(H,33,34).
What are the key properties of 2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid?
2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid has a molecular weight of 480.49 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 70692257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).