[9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate

C33H34ClF3N2O5 — CID 69439200

IUPAC[9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC2(CCN(Cc3ccccc3OCc3ccccc3)CC2OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C33H34ClF3N2O5/c1-42-28-19-25(34)11-12-26(28)30(40)39-17-14-32(15-18-39)13-16-38(21-29(32)44-31(41)33(35,36)37)20-24-9-5-6-10-27(24)43-22-23-7-3-2-4-8-23/h2-12,19,29H,13-18,20-22H2,1H3
InChIKeyYAKUOBZCTMWRQG-UHFFFAOYSA-N
MW631.09 g/mol
LogP6.53
Rot. Bonds8

About [9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate

[9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (PubChem CID 69439200) has the molecular formula C33H34ClF3N2O5 and a molecular weight of 631.09 g/mol. Its IUPAC name is [9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
PubChem CID69439200
Molecular FormulaC33H34ClF3N2O5
Molecular Weight631.09 g/mol
Exact Mass630.21
IUPAC Name[9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC2(CCN(Cc3ccccc3OCc3ccccc3)CC2OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C33H34ClF3N2O5/c1-42-28-19-25(34)11-12-26(28)30(40)39-17-14-32(15-18-39)13-16-38(21-29(32)44-31(41)33(35,36)37)20-24-9-5-6-10-27(24)43-22-23-7-3-2-4-8-23/h2-12,19,29H,13-18,20-22H2,1H3
InChIKeyYAKUOBZCTMWRQG-UHFFFAOYSA-N
XLogP6.53
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.09
LogP ≤ 56.53
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-[(2-phenylmethoxyphenyl)methyl]-9-(4-propan-2-yloxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439740
[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-(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-(4-methylphenyl)propanoyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69442110
(2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 69440109
[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
[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
naphthalen-2-yl-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69428050
(5-chloro-2-phenylmethoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 8800006
(4-benzylpiperazin-1-yl)-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 7964644

Frequently Asked Questions

What is the IUPAC name of [9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (CID 69439200) is [9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is COc1cc(Cl)ccc1C(=O)N1CCC2(CCN(Cc3ccccc3OCc3ccccc3)CC2OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is YAKUOBZCTMWRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N2O5/c1-42-28-19-25(34)11-12-26(28)30(40)39-17-14-32(15-18-39)13-16-38(21-29(32)44-31(41)33(35,36)37)20-24-9-5-6-10-27(24)43-22-23-7-3-2-4-8-23/h2-12,19,29H,13-18,20-22H2,1H3.
What are the key properties of [9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?
[9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 631.09 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69439200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).