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

C33H35F3N2O5 — CID 69439495

IUPAC[9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
SMILESCOc1cccc(C(=O)N2CCC3(CCN(Cc4ccccc4OCc4ccccc4)CC3OC(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C33H35F3N2O5/c1-41-27-12-7-11-25(20-27)30(39)38-18-15-32(16-19-38)14-17-37(22-29(32)43-31(40)33(34,35)36)21-26-10-5-6-13-28(26)42-23-24-8-3-2-4-9-24/h2-13,20,29H,14-19,21-23H2,1H3
InChIKeyXBKMIJADYXRVHA-UHFFFAOYSA-N
MW596.65 g/mol
LogP5.88
Rot. Bonds8

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

[9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (PubChem CID 69439495) has the molecular formula C33H35F3N2O5 and a molecular weight of 596.65 g/mol. Its IUPAC name is [9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
PubChem CID69439495
Molecular FormulaC33H35F3N2O5
Molecular Weight596.65 g/mol
Exact Mass596.25
IUPAC Name[9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
SMILESCOc1cccc(C(=O)N2CCC3(CCN(Cc4ccccc4OCc4ccccc4)CC3OC(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C33H35F3N2O5/c1-41-27-12-7-11-25(20-27)30(39)38-18-15-32(16-19-38)14-17-37(22-29(32)43-31(40)33(34,35)36)21-26-10-5-6-13-28(26)42-23-24-8-3-2-4-9-24/h2-13,20,29H,14-19,21-23H2,1H3
InChIKeyXBKMIJADYXRVHA-UHFFFAOYSA-N
XLogP5.88
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 ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69438428
[3-[(2-phenylmethoxyphenyl)methyl]-9-(4-propan-2-yloxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439740
[9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439200
[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
naphthalen-2-yl-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69428050
[3-[(2-ethoxyphenyl)methyl]-9-[3-(4-methylphenyl)propanoyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69442110
(6-methoxynaphthalen-2-yl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 69439044
(2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 69440109
(4-methoxyphenyl)-[1-(3-phenylmethoxybenzoyl)piperidin-4-yl]methanone
CID 25472791
(4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 69437335
[3,5-bis(trifluoromethyl)phenyl]-[9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234615

Frequently Asked Questions

What is the IUPAC name of [9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (CID 69439495) is [9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is COc1cccc(C(=O)N2CCC3(CCN(Cc4ccccc4OCc4ccccc4)CC3OC(=O)C(F)(F)F)CC2)c1.
What is the InChIKey of [9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is XBKMIJADYXRVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N2O5/c1-41-27-12-7-11-25(20-27)30(39)38-18-15-32(16-19-38)14-17-37(22-29(32)43-31(40)33(34,35)36)21-26-10-5-6-13-28(26)42-23-24-8-3-2-4-9-24/h2-13,20,29H,14-19,21-23H2,1H3.
What are the key properties of [9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
[9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 596.65 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69439495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).