7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one

C20H19F3N2O3 — CID 168826815

IUPAC7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cccc3[nH]c(=O)oc23)N1
InChIInChI=1S/C20H19F3N2O3/c1-11-9-19(27,12-5-7-13(8-6-12)20(21,22)23)10-16(24-11)14-3-2-4-15-17(14)28-18(26)25-15/h2-8,11,16,24,27H,9-10H2,1H3,(H,25,26)/t11-,16-,19?/m0/s1
InChIKeyYXLYATLNJPJDEL-KABNBSCRSA-N
MW392.38 g/mol
LogP3.84
Rot. Bonds2

About 7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one

7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 168826815) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one
PubChem CID168826815
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cccc3[nH]c(=O)oc23)N1
InChIInChI=1S/C20H19F3N2O3/c1-11-9-19(27,12-5-7-13(8-6-12)20(21,22)23)10-16(24-11)14-3-2-4-15-17(14)28-18(26)25-15/h2-8,11,16,24,27H,9-10H2,1H3,(H,25,26)/t11-,16-,19?/m0/s1
InChIKeyYXLYATLNJPJDEL-KABNBSCRSA-N
XLogP3.84
TPSA78.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one (CID 168826815) is 7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one is C[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cccc3[nH]c(=O)oc23)N1.
What is the InChIKey of 7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is YXLYATLNJPJDEL-KABNBSCRSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-11-9-19(27,12-5-7-13(8-6-12)20(21,22)23)10-16(24-11)14-3-2-4-15-17(14)28-18(26)25-15/h2-8,11,16,24,27H,9-10H2,1H3,(H,25,26)/t11-,16-,19?/m0/s1.
What are the key properties of 7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one?
7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 392.38 g/mol, XLogP of 3.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 168826815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).