2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate

C28H25F3N4O2 — CID 42642090

IUPAC2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
SMILESO=C(OCCN(Cc1ccccn1)Cc1ccccn1)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25F3N4O2/c29-28(30,31)21-8-7-11-22(18-21)34-26-13-2-1-12-25(26)27(36)37-17-16-35(19-23-9-3-5-14-32-23)20-24-10-4-6-15-33-24/h1-15,18,34H,16-17,19-20H2
InChIKeyPOUUOCHFNVRWDJ-UHFFFAOYSA-N
MW506.53 g/mol
LogP6.10
Rot. Bonds10

About 2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate

2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 42642090) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Name2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID42642090
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC Name2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
SMILESO=C(OCCN(Cc1ccccn1)Cc1ccccn1)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25F3N4O2/c29-28(30,31)21-8-7-11-22(18-21)34-26-13-2-1-12-25(26)27(36)37-17-16-35(19-23-9-3-5-14-32-23)20-24-10-4-6-15-33-24/h1-15,18,34H,16-17,19-20H2
InChIKeyPOUUOCHFNVRWDJ-UHFFFAOYSA-N
XLogP6.10
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 129318388
(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 8789976
2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 125292928
(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 4842956
[2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2382911
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373172
ethyl 2-[[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22532701
propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate
CID 100647977
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2347853
(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 11596190

Frequently Asked Questions

What is the IUPAC name of 2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of 2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate (CID 42642090) is 2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for 2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for 2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate is O=C(OCCN(Cc1ccccn1)Cc1ccccn1)c1ccccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is POUUOCHFNVRWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c29-28(30,31)21-8-7-11-22(18-21)34-26-13-2-1-12-25(26)27(36)37-17-16-35(19-23-9-3-5-14-32-23)20-24-10-4-6-15-33-24/h1-15,18,34H,16-17,19-20H2.
What are the key properties of 2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate?
2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 506.53 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 42642090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).