[3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate

C33H35F3N2O5 — CID 69438428

IUPAC[3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
SMILESCCOc1ccccc1CN1CCC2(CCN(C(=O)c3cccc(Oc4ccccc4)c3)CC2)C(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C33H35F3N2O5/c1-2-41-28-14-7-6-9-25(28)22-37-18-15-32(29(23-37)43-31(40)33(34,35)36)16-19-38(20-17-32)30(39)24-10-8-13-27(21-24)42-26-11-4-3-5-12-26/h3-14,21,29H,2,15-20,22-23H2,1H3
InChIKeyBTYDPFGDTALZCJ-UHFFFAOYSA-N
MW596.65 g/mol
LogP6.48
Rot. Bonds8

About [3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate

[3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (PubChem CID 69438428) has the molecular formula C33H35F3N2O5 and a molecular weight of 596.65 g/mol. Its IUPAC name is [3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
PubChem CID69438428
Molecular FormulaC33H35F3N2O5
Molecular Weight596.65 g/mol
Exact Mass596.25
IUPAC Name[3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
SMILESCCOc1ccccc1CN1CCC2(CCN(C(=O)c3cccc(Oc4ccccc4)c3)CC2)C(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C33H35F3N2O5/c1-2-41-28-14-7-6-9-25(28)22-37-18-15-32(29(23-37)43-31(40)33(34,35)36)16-19-38(20-17-32)30(39)24-10-8-13-27(21-24)42-26-11-4-3-5-12-26/h3-14,21,29H,2,15-20,22-23H2,1H3
InChIKeyBTYDPFGDTALZCJ-UHFFFAOYSA-N
XLogP6.48
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439495
[3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439029
[3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439077
[3-[(2-phenylmethoxyphenyl)methyl]-9-(4-propan-2-yloxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439740
[3-[(2-ethoxyphenyl)methyl]-9-[3-(4-methylphenyl)propanoyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69442110
(2-chloro-4-pyridinyl)-[9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 11281781
1-[4-[9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]ethanone
CID 11235882
6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175460
[8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69439017
[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 68969476
[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 87834411
[2-(4-ethylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69441468

Frequently Asked Questions

What is the IUPAC name of [3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (CID 69438428) is [3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is CCOc1ccccc1CN1CCC2(CCN(C(=O)c3cccc(Oc4ccccc4)c3)CC2)C(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is BTYDPFGDTALZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N2O5/c1-2-41-28-14-7-6-9-25(28)22-37-18-15-32(29(23-37)43-31(40)33(34,35)36)16-19-38(20-17-32)30(39)24-10-8-13-27(21-24)42-26-11-4-3-5-12-26/h3-14,21,29H,2,15-20,22-23H2,1H3.
What are the key properties of [3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
[3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 596.65 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69438428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).