5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole

C21H21F3N2O — CID 171820360

IUPAC5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3oc(-c4ccccc4)nc3c2)C1
InChIInChI=1S/C21H21F3N2O/c1-14-6-5-9-26(12-14)13-15-10-17(21(22,23)24)19-18(11-15)25-20(27-19)16-7-3-2-4-8-16/h2-4,7-8,10-11,14H,5-6,9,12-13H2,1H3/t14-/m0/s1
InChIKeyPQWRVJGFUSMLKH-AWEZNQCLSA-N
MW374.41 g/mol
LogP5.75
Rot. Bonds3

About 5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole

5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 171820360) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is 5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole
PubChem CID171820360
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3oc(-c4ccccc4)nc3c2)C1
InChIInChI=1S/C21H21F3N2O/c1-14-6-5-9-26(12-14)13-15-10-17(21(22,23)24)19-18(11-15)25-20(27-19)16-7-3-2-4-8-16/h2-4,7-8,10-11,14H,5-6,9,12-13H2,1H3/t14-/m0/s1
InChIKeyPQWRVJGFUSMLKH-AWEZNQCLSA-N
XLogP5.75
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole (CID 171820360) is 5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole is C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3oc(-c4ccccc4)nc3c2)C1.
What is the InChIKey of 5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is PQWRVJGFUSMLKH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F3N2O/c1-14-6-5-9-26(12-14)13-15-10-17(21(22,23)24)19-18(11-15)25-20(27-19)16-7-3-2-4-8-16/h2-4,7-8,10-11,14H,5-6,9,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole?
5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 374.41 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 171820360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).