benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

C31H31F3N8O3 — CID 89393061

IUPACbenzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESN/C=C\C(=C/CNC(=O)c1ccc(-c2nc([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)n3ncnc(N)c23)cc1)C(F)(F)F
InChIInChI=1S/C31H31F3N8O3/c32-31(33,34)24(12-14-35)13-15-37-29(43)22-10-8-21(9-11-22)25-26-27(36)38-19-39-42(26)28(40-25)23-7-4-16-41(17-23)30(44)45-18-20-5-2-1-3-6-20/h1-3,5-6,8-14,19,23H,4,7,15-18,35H2,(H,37,43)(H2,36,38,39)/b14-12-,24-13+/t23-/m1/s1
InChIKeyTWZINYCPRUDHFB-YQSVUCEVSA-N
MW620.64 g/mol
LogP4.58
Rot. Bonds8

About benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 89393061) has the molecular formula C31H31F3N8O3 and a molecular weight of 620.64 g/mol. Its IUPAC name is benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
PubChem CID89393061
Molecular FormulaC31H31F3N8O3
Molecular Weight620.64 g/mol
Exact Mass620.25
IUPAC Namebenzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESN/C=C\C(=C/CNC(=O)c1ccc(-c2nc([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)n3ncnc(N)c23)cc1)C(F)(F)F
InChIInChI=1S/C31H31F3N8O3/c32-31(33,34)24(12-14-35)13-15-37-29(43)22-10-8-21(9-11-22)25-26-27(36)38-19-39-42(26)28(40-25)23-7-4-16-41(17-23)30(44)45-18-20-5-2-1-3-6-20/h1-3,5-6,8-14,19,23H,4,7,15-18,35H2,(H,37,43)(H2,36,38,39)/b14-12-,24-13+/t23-/m1/s1
InChIKeyTWZINYCPRUDHFB-YQSVUCEVSA-N
XLogP4.58
TPSA153.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.64
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (CID 89393061) is benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is N/C=C\C(=C/CNC(=O)c1ccc(-c2nc([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)n3ncnc(N)c23)cc1)C(F)(F)F.
What is the InChIKey of benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The InChIKey is TWZINYCPRUDHFB-YQSVUCEVSA-N. The full InChI is InChI=1S/C31H31F3N8O3/c32-31(33,34)24(12-14-35)13-15-37-29(43)22-10-8-21(9-11-22)25-26-27(36)38-19-39-42(26)28(40-25)23-7-4-16-41(17-23)30(44)45-18-20-5-2-1-3-6-20/h1-3,5-6,8-14,19,23H,4,7,15-18,35H2,(H,37,43)(H2,36,38,39)/b14-12-,24-13+/t23-/m1/s1.
What are the key properties of benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate has a molecular weight of 620.64 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[4-amino-5-[4-[[(2E,4Z)-5-amino-3-(trifluoromethyl)penta-2,4-dienyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 89393061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).