N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide

C27H23F4N5O2 — CID 140573641

IUPACN-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide
SMILESCc1cc(-c2nc(NCc3ccc(F)cc3)nc(OCC(F)(F)F)n2)ccc1CNC(=O)c1ccccc1
InChIInChI=1S/C27H23F4N5O2/c1-17-13-20(9-10-21(17)15-32-24(37)19-5-3-2-4-6-19)23-34-25(33-14-18-7-11-22(28)12-8-18)36-26(35-23)38-16-27(29,30)31/h2-13H,14-16H2,1H3,(H,32,37)(H,33,34,35,36)
InChIKeyUQRCDLTYOQNDDZ-UHFFFAOYSA-N
MW525.51 g/mol
LogP5.47
Rot. Bonds9

About N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide

N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide (PubChem CID 140573641) has the molecular formula C27H23F4N5O2 and a molecular weight of 525.51 g/mol. Its IUPAC name is N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide
PubChem CID140573641
Molecular FormulaC27H23F4N5O2
Molecular Weight525.51 g/mol
Exact Mass525.18
IUPAC NameN-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide
SMILESCc1cc(-c2nc(NCc3ccc(F)cc3)nc(OCC(F)(F)F)n2)ccc1CNC(=O)c1ccccc1
InChIInChI=1S/C27H23F4N5O2/c1-17-13-20(9-10-21(17)15-32-24(37)19-5-3-2-4-6-19)23-34-25(33-14-18-7-11-22(28)12-8-18)36-26(35-23)38-16-27(29,30)31/h2-13H,14-16H2,1H3,(H,32,37)(H,33,34,35,36)
InChIKeyUQRCDLTYOQNDDZ-UHFFFAOYSA-N
XLogP5.47
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 58040326
2-N-[(2-fluorophenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58039396
4-methyl-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
CID 162601130
4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine
CID 162601087
2-[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-methylsulfonylpiperazine-1-carbaldehyde
CID 87237243
4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide
CID 67016092
N-benzyl-2-[(4-fluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109255220
N-[[5-(benzamidomethyl)-2,4-dimethylphenyl]methyl]benzamide
CID 154149793
2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde
CID 87237249
N-[2-[2-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
CID 23928943
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
CID 142682936

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide?
The IUPAC name of N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide (CID 140573641) is N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide?
The canonical SMILES for N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide is Cc1cc(-c2nc(NCc3ccc(F)cc3)nc(OCC(F)(F)F)n2)ccc1CNC(=O)c1ccccc1.
What is the InChIKey of N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide?
The InChIKey is UQRCDLTYOQNDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O2/c1-17-13-20(9-10-21(17)15-32-24(37)19-5-3-2-4-6-19)23-34-25(33-14-18-7-11-22(28)12-8-18)36-26(35-23)38-16-27(29,30)31/h2-13H,14-16H2,1H3,(H,32,37)(H,33,34,35,36).
What are the key properties of N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide?
N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide has a molecular weight of 525.51 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide is sourced from PubChem (CID 140573641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).