N-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide

C39H31F4N7O4 — CID 165113799

IUPACN-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnc(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)c(F)cc5C)o4)cnc23)cc1
InChIInChI=1S/C39H31F4N7O4/c1-23-15-31(40)32(48-37(51)26-5-4-6-27(16-26)39(41,42)43)17-30(23)38-45-19-34(54-38)33-18-44-36-35(46-22-47-50(33)36)49(20-24-7-11-28(52-2)12-8-24)21-25-9-13-29(53-3)14-10-25/h4-19,22H,20-21H2,1-3H3,(H,48,51)
InChIKeyMSEPEMGQPLPJOO-UHFFFAOYSA-N
MW737.71 g/mol
LogP8.39
Rot. Bonds11

About N-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 165113799) has the molecular formula C39H31F4N7O4 and a molecular weight of 737.71 g/mol. Its IUPAC name is N-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID165113799
Molecular FormulaC39H31F4N7O4
Molecular Weight737.71 g/mol
Exact Mass737.24
IUPAC NameN-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnc(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)c(F)cc5C)o4)cnc23)cc1
InChIInChI=1S/C39H31F4N7O4/c1-23-15-31(40)32(48-37(51)26-5-4-6-27(16-26)39(41,42)43)17-30(23)38-45-19-34(54-38)33-18-44-36-35(46-22-47-50(33)36)49(20-24-7-11-28(52-2)12-8-24)21-25-9-13-29(53-3)14-10-25/h4-19,22H,20-21H2,1-3H3,(H,48,51)
InChIKeyMSEPEMGQPLPJOO-UHFFFAOYSA-N
XLogP8.39
TPSA119.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.71
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 165113799) is N-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnc(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)c(F)cc5C)o4)cnc23)cc1.
What is the InChIKey of N-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MSEPEMGQPLPJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F4N7O4/c1-23-15-31(40)32(48-37(51)26-5-4-6-27(16-26)39(41,42)43)17-30(23)38-45-19-34(54-38)33-18-44-36-35(46-22-47-50(33)36)49(20-24-7-11-28(52-2)12-8-24)21-25-9-13-29(53-3)14-10-25/h4-19,22H,20-21H2,1-3H3,(H,48,51).
What are the key properties of N-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 737.71 g/mol, XLogP of 8.39, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-1,3-oxazol-2-yl]-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 165113799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).