(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone

C18H22F3NO3 — CID 72839860

IUPAC(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C(F)(F)F)cc1C(=O)N1CCC2(CC1)OCCCC2O
InChIInChI=1S/C18H22F3NO3/c1-12-4-5-13(18(19,20)21)11-14(12)16(24)22-8-6-17(7-9-22)15(23)3-2-10-25-17/h4-5,11,15,23H,2-3,6-10H2,1H3
InChIKeyNXVQPRAZECWACL-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.16
Rot. Bonds1

About (5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone

(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone (PubChem CID 72839860) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is (5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone
PubChem CID72839860
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C(F)(F)F)cc1C(=O)N1CCC2(CC1)OCCCC2O
InChIInChI=1S/C18H22F3NO3/c1-12-4-5-13(18(19,20)21)11-14(12)16(24)22-8-6-17(7-9-22)15(23)3-2-10-25-17/h4-5,11,15,23H,2-3,6-10H2,1H3
InChIKeyNXVQPRAZECWACL-UHFFFAOYSA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone (CID 72839860) is (5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone is Cc1ccc(C(F)(F)F)cc1C(=O)N1CCC2(CC1)OCCCC2O.
What is the InChIKey of (5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is NXVQPRAZECWACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-12-4-5-13(18(19,20)21)11-14(12)16(24)22-8-6-17(7-9-22)15(23)3-2-10-25-17/h4-5,11,15,23H,2-3,6-10H2,1H3.
What are the key properties of (5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone?
(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 357.37 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 72839860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).