N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide

C51H51F2N7O4 — CID 59099924

IUPACN-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide
SMILESCOc1ccc(C(Nc2nc(NCCc3ccc(F)cc3)nc(N[C@@H](C)c3ccc(F)cc3)n2)c2ccc(OCC(=O)NC(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C51H51F2N7O4/c1-32-6-12-37(13-7-32)47(38-14-8-33(2)9-15-38)56-46(61)31-64-42-24-18-39(19-25-42)48(44-27-26-43(62-4)30-45(44)63-5)57-51-59-49(54-29-28-35-10-20-40(52)21-11-35)58-50(60-51)55-34(3)36-16-22-41(53)23-17-36/h6-27,30,34,47-48H,28-29,31H2,1-5H3,(H,56,61)(H3,54,55,57,58,59,60)/t34-,48?/m0/s1
InChIKeyAPZCIYOBHJYOLG-WNHYGDONSA-N
MW864.01 g/mol
LogP10.10
Rot. Bonds19

About N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide

N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide (PubChem CID 59099924) has the molecular formula C51H51F2N7O4 and a molecular weight of 864.01 g/mol. Its IUPAC name is N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide
PubChem CID59099924
Molecular FormulaC51H51F2N7O4
Molecular Weight864.01 g/mol
Exact Mass863.40
IUPAC NameN-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide
SMILESCOc1ccc(C(Nc2nc(NCCc3ccc(F)cc3)nc(N[C@@H](C)c3ccc(F)cc3)n2)c2ccc(OCC(=O)NC(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C51H51F2N7O4/c1-32-6-12-37(13-7-32)47(38-14-8-33(2)9-15-38)56-46(61)31-64-42-24-18-39(19-25-42)48(44-27-26-43(62-4)30-45(44)63-5)57-51-59-49(54-29-28-35-10-20-40(52)21-11-35)58-50(60-51)55-34(3)36-16-22-41(53)23-17-36/h6-27,30,34,47-48H,28-29,31H2,1-5H3,(H,56,61)(H3,54,55,57,58,59,60)/t34-,48?/m0/s1
InChIKeyAPZCIYOBHJYOLG-WNHYGDONSA-N
XLogP10.10
TPSA131.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.01
LogP ≤ 510.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide with MolForge

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Related Compounds

N-[bis(4-methylphenyl)methyl]-2-[4-[[[4-chloro-6-(1-phenylethylamino)-1,3,5-triazin-2-yl]amino]-(2,4-dimethoxyphenyl)methyl]phenoxy]acetamide
CID 21363515
N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetamide
CID 142609037
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 2632446
N-[(4-fluorophenyl)-phenylmethyl]-2-(4-methoxyphenoxy)acetamide
CID 55583125
9H-fluoren-9-ylmethyl N-[(2S)-1-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate
CID 51341211
N-[bis(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenoxy)acetamide;hydrochloride
CID 18774569
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 26752989
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 134053765
N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-2-(4-methoxyphenyl)acetamide
CID 110440139
N-[(4-methoxyphenyl)-phenylmethyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 53338538
N-[1-(4-fluorophenyl)ethyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 17415328
9H-fluoren-9-ylmethyl N-[2-[[(2,4-dimethoxyphenyl)-[4-[2-[2-[2-[2-[(4-methylphenyl)methoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 22892812

Frequently Asked Questions

What is the IUPAC name of N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide?
The IUPAC name of N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide (CID 59099924) is N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide is COc1ccc(C(Nc2nc(NCCc3ccc(F)cc3)nc(N[C@@H](C)c3ccc(F)cc3)n2)c2ccc(OCC(=O)NC(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(OC)c1.
What is the InChIKey of N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide?
The InChIKey is APZCIYOBHJYOLG-WNHYGDONSA-N. The full InChI is InChI=1S/C51H51F2N7O4/c1-32-6-12-37(13-7-32)47(38-14-8-33(2)9-15-38)56-46(61)31-64-42-24-18-39(19-25-42)48(44-27-26-43(62-4)30-45(44)63-5)57-51-59-49(54-29-28-35-10-20-40(52)21-11-35)58-50(60-51)55-34(3)36-16-22-41(53)23-17-36/h6-27,30,34,47-48H,28-29,31H2,1-5H3,(H,56,61)(H3,54,55,57,58,59,60)/t34-,48?/m0/s1.
What are the key properties of N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide?
N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide has a molecular weight of 864.01 g/mol, XLogP of 10.10, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 59099924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).