[8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate

C30H37F3N2O4 — CID 69439017

IUPAC[8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
SMILESCCc1ccc(C(=O)N2CCC3(CC2)CCN(Cc2ccccc2OCC(C)C)C3OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C30H37F3N2O4/c1-4-22-9-11-23(12-10-22)26(36)34-16-13-29(14-17-34)15-18-35(27(29)39-28(37)30(31,32)33)19-24-7-5-6-8-25(24)38-20-21(2)3/h5-12,21,27H,4,13-20H2,1-3H3
InChIKeyOJKCCEPOKYCZET-UHFFFAOYSA-N
MW546.63 g/mol
LogP5.84
Rot. Bonds8

About [8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate

[8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69439017) has the molecular formula C30H37F3N2O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is [8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
PubChem CID69439017
Molecular FormulaC30H37F3N2O4
Molecular Weight546.63 g/mol
Exact Mass546.27
IUPAC Name[8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
SMILESCCc1ccc(C(=O)N2CCC3(CC2)CCN(Cc2ccccc2OCC(C)C)C3OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C30H37F3N2O4/c1-4-22-9-11-23(12-10-22)26(36)34-16-13-29(14-17-34)15-18-35(27(29)39-28(37)30(31,32)33)19-24-7-5-6-8-25(24)38-20-21(2)3/h5-12,21,27H,4,13-20H2,1-3H3
InChIKeyOJKCCEPOKYCZET-UHFFFAOYSA-N
XLogP5.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69441468
[2-[[2-(2-methylpropoxy)phenyl]methyl]-8-(naphthalene-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69438502
[8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69438582
[8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69436849
[2-[2-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69437500
[3-[(2-phenylmethoxyphenyl)methyl]-9-(4-propan-2-yloxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439740
(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69427957
[3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439077
(4-tert-butylphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 69429929
(4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 69437335
[2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69444772
[3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439029

Frequently Asked Questions

What is the IUPAC name of [8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate (CID 69439017) is [8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate is CCc1ccc(C(=O)N2CCC3(CC2)CCN(Cc2ccccc2OCC(C)C)C3OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is OJKCCEPOKYCZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O4/c1-4-22-9-11-23(12-10-22)26(36)34-16-13-29(14-17-34)15-18-35(27(29)39-28(37)30(31,32)33)19-24-7-5-6-8-25(24)38-20-21(2)3/h5-12,21,27H,4,13-20H2,1-3H3.
What are the key properties of [8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
[8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 546.63 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69439017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).