ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate

C25H21F3N4O2 — CID 118720417

IUPACethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)CNc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIInChI=1S/C25H21F3N4O2/c1-2-34-23(33)24(12-16-6-4-3-5-7-16)15-30-20-14-29-22-19(13-31-32(22)21(20)24)17-8-10-18(11-9-17)25(26,27)28/h3-11,13-14,30H,2,12,15H2,1H3/t24-/m0/s1
InChIKeyPHRLNUFPRBBYSI-DEOSSOPVSA-N
MW466.46 g/mol
LogP4.88
Rot. Bonds5

About ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate

ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (PubChem CID 118720417) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
PubChem CID118720417
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Nameethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)CNc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIInChI=1S/C25H21F3N4O2/c1-2-34-23(33)24(12-16-6-4-3-5-7-16)15-30-20-14-29-22-19(13-31-32(22)21(20)24)17-8-10-18(11-9-17)25(26,27)28/h3-11,13-14,30H,2,12,15H2,1H3/t24-/m0/s1
InChIKeyPHRLNUFPRBBYSI-DEOSSOPVSA-N
XLogP4.88
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The IUPAC name of ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (CID 118720417) is ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)CNc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21.
What is the InChIKey of ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The InChIKey is PHRLNUFPRBBYSI-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-2-34-23(33)24(12-16-6-4-3-5-7-16)15-30-20-14-29-22-19(13-31-32(22)21(20)24)17-8-10-18(11-9-17)25(26,27)28/h3-11,13-14,30H,2,12,15H2,1H3/t24-/m0/s1.
What are the key properties of ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate has a molecular weight of 466.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate is sourced from PubChem (CID 118720417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).