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

C27H30ClF3N2O4 — CID 69439077

IUPAC[3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
SMILESCCOc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1)CC2OC(=O)C(F)(F)F
InChIInChI=1S/C27H30ClF3N2O4/c1-2-36-22-6-4-3-5-20(22)17-32-14-11-26(12-15-32)13-16-33(18-23(26)37-25(35)27(29,30)31)24(34)19-7-9-21(28)10-8-19/h3-10,23H,2,11-18H2,1H3
InChIKeyZCIIBINADDXYRY-UHFFFAOYSA-N
MW538.99 g/mol
LogP5.34
Rot. Bonds6

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

[3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (PubChem CID 69439077) has the molecular formula C27H30ClF3N2O4 and a molecular weight of 538.99 g/mol. Its IUPAC name is [3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
PubChem CID69439077
Molecular FormulaC27H30ClF3N2O4
Molecular Weight538.99 g/mol
Exact Mass538.18
IUPAC Name[3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
SMILESCCOc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1)CC2OC(=O)C(F)(F)F
InChIInChI=1S/C27H30ClF3N2O4/c1-2-36-22-6-4-3-5-20(22)17-32-14-11-26(12-15-32)13-16-33(18-23(26)37-25(35)27(29,30)31)24(34)19-7-9-21(28)10-8-19/h3-10,23H,2,11-18H2,1H3
InChIKeyZCIIBINADDXYRY-UHFFFAOYSA-N
XLogP5.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439029
[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
[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
(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69427957
1-[4-[9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]ethanone
CID 11235882
[9-(3-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439495
[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
[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
(2-chloro-4-pyridinyl)-[9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 11281781

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (CID 69439077) is [3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is CCOc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1)CC2OC(=O)C(F)(F)F.
What is the InChIKey of [3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZCIIBINADDXYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N2O4/c1-2-36-22-6-4-3-5-20(22)17-32-14-11-26(12-15-32)13-16-33(18-23(26)37-25(35)27(29,30)31)24(34)19-7-9-21(28)10-8-19/h3-10,23H,2,11-18H2,1H3.
What are the key properties of [3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
[3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 538.99 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69439077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).