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

C27H25ClF3N3O3 — CID 135320756

IUPAC[5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1ccc(Oc3cccc(Cl)c3)cc1)C2
InChIInChI=1S/C27H25ClF3N3O3/c28-21-2-1-3-23(13-21)36-22-6-4-19(5-7-22)16-33-17-26(18-33)8-10-34(11-9-26)25(35)37-24-12-20(14-32-15-24)27(29,30)31/h1-7,12-15H,8-11,16-18H2
InChIKeyXHOPVPSWEGEHHC-UHFFFAOYSA-N
MW531.96 g/mol
LogP6.64
Rot. Bonds5

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

[5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 135320756) has the molecular formula C27H25ClF3N3O3 and a molecular weight of 531.96 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID135320756
Molecular FormulaC27H25ClF3N3O3
Molecular Weight531.96 g/mol
Exact Mass531.15
IUPAC Name[5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1ccc(Oc3cccc(Cl)c3)cc1)C2
InChIInChI=1S/C27H25ClF3N3O3/c28-21-2-1-3-23(13-21)36-22-6-4-19(5-7-22)16-33-17-26(18-33)8-10-34(11-9-26)25(35)37-24-12-20(14-32-15-24)27(29,30)31/h1-7,12-15H,8-11,16-18H2
InChIKeyXHOPVPSWEGEHHC-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

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Related Compounds

CID 70696688
CID 70696688
CID 135320744
CID 135320744
CID 135320747
CID 135320747
CID 135320753
CID 135320753
CID 135320763
CID 135320763
CID 135320773
CID 135320773
CID 135320822
CID 135320822
CID 135320911
CID 135320911
CID 135320913
CID 135320913
CID 135320939
CID 135320939
CID 135320941
CID 135320941
CID 135320760
CID 135320760

Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 135320756) is [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is O=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1ccc(Oc3cccc(Cl)c3)cc1)C2.
What is the InChIKey of [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is XHOPVPSWEGEHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O3/c28-21-2-1-3-23(13-21)36-22-6-4-19(5-7-22)16-33-17-26(18-33)8-10-34(11-9-26)25(35)37-24-12-20(14-32-15-24)27(29,30)31/h1-7,12-15H,8-11,16-18H2.
What are the key properties of [5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
[5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(3-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-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135320756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).