ethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate

C20H23F3N4O2 — CID 123755819

IUPACethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate
SMILESCCOC(=O)CC1CC(CC)C(c2nc(C(F)(F)F)c3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C20H23F3N4O2/c1-3-12-7-11(9-16(28)29-4-2)8-13(12)19-26-17(20(21,22)23)15-10-25-18-14(27(15)19)5-6-24-18/h5-6,10-13,24H,3-4,7-9H2,1-2H3
InChIKeyGLUBDUKQSRPZCN-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.70
Rot. Bonds5

About ethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate

ethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate (PubChem CID 123755819) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is ethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate
PubChem CID123755819
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Nameethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate
SMILESCCOC(=O)CC1CC(CC)C(c2nc(C(F)(F)F)c3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C20H23F3N4O2/c1-3-12-7-11(9-16(28)29-4-2)8-13(12)19-26-17(20(21,22)23)15-10-25-18-14(27(15)19)5-6-24-18/h5-6,10-13,24H,3-4,7-9H2,1-2H3
InChIKeyGLUBDUKQSRPZCN-UHFFFAOYSA-N
XLogP4.70
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate with MolForge

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Related Compounds

ethyl 2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate
CID 58557154
5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 58557608
(4,4-difluorocyclohexyl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58557976
1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol
CID 58558047
(1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide
CID 67998411
(1S,3R,4R)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide
CID 67998487
(1S,3R,4R)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine
CID 67998488
(1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide
CID 67998740
(1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine
CID 67998742
(1S,3R,4S)-3-ethyl-4-[10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide
CID 67999575
3,3-difluorohexyl (3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate
CID 89762806
2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid
CID 123215620

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate?
The IUPAC name of ethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate (CID 123755819) is ethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate?
The canonical SMILES for ethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate is CCOC(=O)CC1CC(CC)C(c2nc(C(F)(F)F)c3cnc4[nH]ccc4n23)C1.
What is the InChIKey of ethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate?
The InChIKey is GLUBDUKQSRPZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-3-12-7-11(9-16(28)29-4-2)8-13(12)19-26-17(20(21,22)23)15-10-25-18-14(27(15)19)5-6-24-18/h5-6,10-13,24H,3-4,7-9H2,1-2H3.
What are the key properties of ethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate?
ethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate has a molecular weight of 408.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate is sourced from PubChem (CID 123755819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).