[3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate

C27H29Cl2F3N2O4 — CID 69439029

IUPAC[3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
SMILESCCOc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)c(Cl)c1)CC2OC(=O)C(F)(F)F
InChIInChI=1S/C27H29Cl2F3N2O4/c1-2-37-22-6-4-3-5-19(22)16-33-12-9-26(10-13-33)11-14-34(17-23(26)38-25(36)27(30,31)32)24(35)18-7-8-20(28)21(29)15-18/h3-8,15,23H,2,9-14,16-17H2,1H3
InChIKeySQXUJHWXQOUSIF-UHFFFAOYSA-N
MW573.44 g/mol
LogP5.99
Rot. Bonds6

About [3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate

[3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (PubChem CID 69439029) has the molecular formula C27H29Cl2F3N2O4 and a molecular weight of 573.44 g/mol. Its IUPAC name is [3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
PubChem CID69439029
Molecular FormulaC27H29Cl2F3N2O4
Molecular Weight573.44 g/mol
Exact Mass572.15
IUPAC Name[3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
SMILESCCOc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)c(Cl)c1)CC2OC(=O)C(F)(F)F
InChIInChI=1S/C27H29Cl2F3N2O4/c1-2-37-22-6-4-3-5-19(22)16-33-12-9-26(10-13-33)11-14-34(17-23(26)38-25(36)27(30,31)32)24(35)18-7-8-20(28)21(29)15-18/h3-8,15,23H,2,9-14,16-17H2,1H3
InChIKeySQXUJHWXQOUSIF-UHFFFAOYSA-N
XLogP5.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.44
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439077
[3-[(2-ethoxyphenyl)methyl]-9-(3-phenoxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69438428
[3-[(2-ethoxyphenyl)methyl]-9-[3-(4-methylphenyl)propanoyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69442110
[9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439495
(2-chloro-4-pyridinyl)-[9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 11281781
[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
1-[4-[9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]ethanone
CID 11235882
[2-(4-ethylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69441468
[8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69436849
[8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69439017
(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69427957

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (CID 69439029) is [3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is CCOc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)c(Cl)c1)CC2OC(=O)C(F)(F)F.
What is the InChIKey of [3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is SQXUJHWXQOUSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2F3N2O4/c1-2-37-22-6-4-3-5-19(22)16-33-12-9-26(10-13-33)11-14-34(17-23(26)38-25(36)27(30,31)32)24(35)18-7-8-20(28)21(29)15-18/h3-8,15,23H,2,9-14,16-17H2,1H3.
What are the key properties of [3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
[3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 573.44 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69439029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).