[(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone

C26H30F3NO4 — CID 126740923

IUPAC[(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
SMILESCCO[C@H]1C[C@@H](c2ccccc2)OC2(CCN(C(=O)c3ccc(OC)c(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C26H30F3NO4/c1-3-33-20-16-23(18-7-5-4-6-8-18)34-25(17-20)11-13-30(14-12-25)24(31)19-9-10-22(32-2)21(15-19)26(27,28)29/h4-10,15,20,23H,3,11-14,16-17H2,1-2H3/t20-,23-/m0/s1
InChIKeyCOUZWVADGHDWBF-REWPJTCUSA-N
MW477.52 g/mol
LogP5.65
Rot. Bonds5

About [(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone

[(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone (PubChem CID 126740923) has the molecular formula C26H30F3NO4 and a molecular weight of 477.52 g/mol. Its IUPAC name is [(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
PubChem CID126740923
Molecular FormulaC26H30F3NO4
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Name[(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
SMILESCCO[C@H]1C[C@@H](c2ccccc2)OC2(CCN(C(=O)c3ccc(OC)c(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C26H30F3NO4/c1-3-33-20-16-23(18-7-5-4-6-8-18)34-25(17-20)11-13-30(14-12-25)24(31)19-9-10-22(32-2)21(15-19)26(27,28)29/h4-10,15,20,23H,3,11-14,16-17H2,1-2H3/t20-,23-/m0/s1
InChIKeyCOUZWVADGHDWBF-REWPJTCUSA-N
XLogP5.65
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 123664914
(3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 126740904
(4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 123839158
(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(6-methoxy-5-methyl-3-pyridinyl)methanone
CID 71667074
(3,5-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 71666200
[(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone
CID 71652166
(3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 71666938
(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 71668107
3,4-dihydro-2H-chromen-8-yl-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone;(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(4-methoxy-3-methylphenyl)methanone;(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methoxyphenyl)methanone;(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methylphenyl)methanone
CID 159208352
[(2R,4R)-4-ethoxy-2-(5-methoxy-3-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741035
(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone
CID 123690648
[(2S,4S)-4-ethoxy-2-(1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741023

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone (CID 126740923) is [(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone is CCO[C@H]1C[C@@H](c2ccccc2)OC2(CCN(C(=O)c3ccc(OC)c(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of [(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is COUZWVADGHDWBF-REWPJTCUSA-N. The full InChI is InChI=1S/C26H30F3NO4/c1-3-33-20-16-23(18-7-5-4-6-8-18)34-25(17-20)11-13-30(14-12-25)24(31)19-9-10-22(32-2)21(15-19)26(27,28)29/h4-10,15,20,23H,3,11-14,16-17H2,1-2H3/t20-,23-/m0/s1.
What are the key properties of [(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone?
[(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 477.52 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 126740923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).