ethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate

C26H29F3N6O3 — CID 24735896

IUPACethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(CCNc2ncc(-c3ccccc3)c3nc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C26H29F3N6O3/c1-2-38-22(36)17-32-25(37)35-14-12-34(13-15-35)11-10-30-24-19-8-9-21(26(27,28)29)33-23(19)20(16-31-24)18-6-4-3-5-7-18/h3-9,16H,2,10-15,17H2,1H3,(H,30,31)(H,32,37)
InChIKeyNHKXRXSSNCFYRJ-UHFFFAOYSA-N
MW530.55 g/mol
LogP3.62
Rot. Bonds8

About ethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate

ethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate (PubChem CID 24735896) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is ethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate
PubChem CID24735896
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC Nameethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(CCNc2ncc(-c3ccccc3)c3nc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C26H29F3N6O3/c1-2-38-22(36)17-32-25(37)35-14-12-34(13-15-35)11-10-30-24-19-8-9-21(26(27,28)29)33-23(19)20(16-31-24)18-6-4-3-5-7-18/h3-9,16H,2,10-15,17H2,1H3,(H,30,31)(H,32,37)
InChIKeyNHKXRXSSNCFYRJ-UHFFFAOYSA-N
XLogP3.62
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate (CID 24735896) is ethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCN(CCNc2ncc(-c3ccccc3)c3nc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of ethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate?
The InChIKey is NHKXRXSSNCFYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-2-38-22(36)17-32-25(37)35-14-12-34(13-15-35)11-10-30-24-19-8-9-21(26(27,28)29)33-23(19)20(16-31-24)18-6-4-3-5-7-18/h3-9,16H,2,10-15,17H2,1H3,(H,30,31)(H,32,37).
What are the key properties of ethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate?
ethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate has a molecular weight of 530.55 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-[[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 24735896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).