1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea

C26H26F3N7O3 — CID 169489748

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea
SMILESCCCc1nc(C)c2n1NC(c1cc(NC(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)ccc1OCC)NC2=O
InChIInChI=1S/C26H26F3N7O3/c1-4-6-21-31-14(3)22-24(37)34-23(35-36(21)22)18-11-16(9-10-20(18)39-5-2)32-25(38)33-17-8-7-15(13-30)19(12-17)26(27,28)29/h7-12,23,35H,4-6H2,1-3H3,(H,34,37)(H2,32,33,38)
InChIKeyYRUGLLSWCJTXJK-UHFFFAOYSA-N
MW541.53 g/mol
LogP5.06
Rot. Bonds7

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea (PubChem CID 169489748) has the molecular formula C26H26F3N7O3 and a molecular weight of 541.53 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea
PubChem CID169489748
Molecular FormulaC26H26F3N7O3
Molecular Weight541.53 g/mol
Exact Mass541.20
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea
SMILESCCCc1nc(C)c2n1NC(c1cc(NC(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)ccc1OCC)NC2=O
InChIInChI=1S/C26H26F3N7O3/c1-4-6-21-31-14(3)22-24(37)34-23(35-36(21)22)18-11-16(9-10-20(18)39-5-2)32-25(38)33-17-8-7-15(13-30)19(12-17)26(27,28)29/h7-12,23,35H,4-6H2,1-3H3,(H,34,37)(H2,32,33,38)
InChIKeyYRUGLLSWCJTXJK-UHFFFAOYSA-N
XLogP5.06
TPSA133.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea with MolForge

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Related Compounds

N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 169489754
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-hydroxybenzamide
CID 162535336
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
CID 121259698
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanamide
CID 169489730
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 96518172
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide
CID 162535335
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
CID 78427301
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea (CID 169489748) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea is CCCc1nc(C)c2n1NC(c1cc(NC(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)ccc1OCC)NC2=O.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea?
The InChIKey is YRUGLLSWCJTXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O3/c1-4-6-21-31-14(3)22-24(37)34-23(35-36(21)22)18-11-16(9-10-20(18)39-5-2)32-25(38)33-17-8-7-15(13-30)19(12-17)26(27,28)29/h7-12,23,35H,4-6H2,1-3H3,(H,34,37)(H2,32,33,38).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea has a molecular weight of 541.53 g/mol, XLogP of 5.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]urea is sourced from PubChem (CID 169489748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).