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

C27H24Cl2F3N3O3 — CID 135320822

IUPAC[5-(trifluoromethyl)-3-pyridinyl] 2-[[2-chloro-3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1cccc(Oc3cccc(Cl)c3)c1Cl)C2
InChIInChI=1S/C27H24Cl2F3N3O3/c28-20-4-2-5-21(12-20)37-23-6-1-3-18(24(23)29)15-34-16-26(17-34)7-9-35(10-8-26)25(36)38-22-11-19(13-33-14-22)27(30,31)32/h1-6,11-14H,7-10,15-17H2
InChIKeyUXKIDQJESOHJLY-UHFFFAOYSA-N
MW566.41 g/mol
LogP7.30
Rot. Bonds5

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

[5-(trifluoromethyl)-3-pyridinyl] 2-[[2-chloro-3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 135320822) has the molecular formula C27H24Cl2F3N3O3 and a molecular weight of 566.41 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3-pyridinyl] 2-[[2-chloro-3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-3-pyridinyl] 2-[[2-chloro-3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID135320822
Molecular FormulaC27H24Cl2F3N3O3
Molecular Weight566.41 g/mol
Exact Mass565.11
IUPAC Name[5-(trifluoromethyl)-3-pyridinyl] 2-[[2-chloro-3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1cccc(Oc3cccc(Cl)c3)c1Cl)C2
InChIInChI=1S/C27H24Cl2F3N3O3/c28-20-4-2-5-21(12-20)37-23-6-1-3-18(24(23)29)15-34-16-26(17-34)7-9-35(10-8-26)25(36)38-22-11-19(13-33-14-22)27(30,31)32/h1-6,11-14H,7-10,15-17H2
InChIKeyUXKIDQJESOHJLY-UHFFFAOYSA-N
XLogP7.30
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.41
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[[2-chloro-3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[[2-chloro-3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 135320822) is [5-(trifluoromethyl)-3-pyridinyl] 2-[[2-chloro-3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [5-(trifluoromethyl)-3-pyridinyl] 2-[[2-chloro-3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [5-(trifluoromethyl)-3-pyridinyl] 2-[[2-chloro-3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is O=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1cccc(Oc3cccc(Cl)c3)c1Cl)C2.
What is the InChIKey of [5-(trifluoromethyl)-3-pyridinyl] 2-[[2-chloro-3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is UXKIDQJESOHJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F3N3O3/c28-20-4-2-5-21(12-20)37-23-6-1-3-18(24(23)29)15-34-16-26(17-34)7-9-35(10-8-26)25(36)38-22-11-19(13-33-14-22)27(30,31)32/h1-6,11-14H,7-10,15-17H2.
What are the key properties of [5-(trifluoromethyl)-3-pyridinyl] 2-[[2-chloro-3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
[5-(trifluoromethyl)-3-pyridinyl] 2-[[2-chloro-3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 566.41 g/mol, XLogP of 7.30, 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-[[2-chloro-3-(3-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135320822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).