[5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C27H25ClF3N3O3 — CID 135320760

IUPAC[5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1ccc(Oc3ccc(Cl)cc3)cc1)C2
InChIInChI=1S/C27H25ClF3N3O3/c28-21-3-7-23(8-4-21)36-22-5-1-19(2-6-22)16-33-17-26(18-33)9-11-34(12-10-26)25(35)37-24-13-20(14-32-15-24)27(29,30)31/h1-8,13-15H,9-12,16-18H2
InChIKeyKSQGLELUFFXWQR-UHFFFAOYSA-N
MW531.96 g/mol
LogP6.64
Rot. Bonds5

About [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

[5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 135320760) has the molecular formula C27H25ClF3N3O3 and a molecular weight of 531.96 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID135320760
Molecular FormulaC27H25ClF3N3O3
Molecular Weight531.96 g/mol
Exact Mass531.15
IUPAC Name[5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1ccc(Oc3ccc(Cl)cc3)cc1)C2
InChIInChI=1S/C27H25ClF3N3O3/c28-21-3-7-23(8-4-21)36-22-5-1-19(2-6-22)16-33-17-26(18-33)9-11-34(12-10-26)25(35)37-24-13-20(14-32-15-24)27(29,30)31/h1-8,13-15H,9-12,16-18H2
InChIKeyKSQGLELUFFXWQR-UHFFFAOYSA-N
XLogP6.64
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.96
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

4-(2-chlorophenoxy)benzaldehyde;[5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(2-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;[5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 158321562
[5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 135320886
2-chloro-3-(2-chlorophenoxy)benzaldehyde;[5-(trifluoromethyl)-3-pyridinyl] 2-[[2-chloro-3-(2-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;[5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 159170847
phenyl 2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 3235523
(4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone
CID 69426187
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423
[1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 171984960
4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenol
CID 167499349
[2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone
CID 97472755
[4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate
CID 141338173
7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155843747
2-(4-chlorophenyl)-1-[7-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97408658

Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 135320760) is [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is O=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1ccc(Oc3ccc(Cl)cc3)cc1)C2.
What is the InChIKey of [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is KSQGLELUFFXWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O3/c28-21-3-7-23(8-4-21)36-22-5-1-19(2-6-22)16-33-17-26(18-33)9-11-34(12-10-26)25(35)37-24-13-20(14-32-15-24)27(29,30)31/h1-8,13-15H,9-12,16-18H2.
What are the key properties of [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
[5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 531.96 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135320760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).