N-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide

C48H39F3N8O5 — CID 123256139

IUPACN-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide
SMILESCNc1nccc(-c2cc(NC(=O)c3ccc(OCc4cc(-c5cc(NC(=O)c6ccc(C(F)(F)F)cc6)c6cc(OC)ccc6c5)nc(NC)n4)cc3)c3cc(OC)ccc3c2)n1
InChIInChI=1S/C48H39F3N8O5/c1-52-46-54-18-17-40(58-46)31-19-29-9-15-36(62-3)24-38(29)42(21-31)56-45(61)28-7-13-35(14-8-28)64-26-34-23-41(59-47(53-2)55-34)32-20-30-10-16-37(63-4)25-39(30)43(22-32)57-44(60)27-5-11-33(12-6-27)48(49,50)51/h5-25H,26H2,1-4H3,(H,56,61)(H,57,60)(H,52,54,58)(H,53,55,59)
InChIKeyYSZPFUDIVFGLEW-UHFFFAOYSA-N
MW864.88 g/mol
LogP10.11
Rot. Bonds13

About N-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide

N-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 123256139) has the molecular formula C48H39F3N8O5 and a molecular weight of 864.88 g/mol. Its IUPAC name is N-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide
PubChem CID123256139
Molecular FormulaC48H39F3N8O5
Molecular Weight864.88 g/mol
Exact Mass864.30
IUPAC NameN-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide
SMILESCNc1nccc(-c2cc(NC(=O)c3ccc(OCc4cc(-c5cc(NC(=O)c6ccc(C(F)(F)F)cc6)c6cc(OC)ccc6c5)nc(NC)n4)cc3)c3cc(OC)ccc3c2)n1
InChIInChI=1S/C48H39F3N8O5/c1-52-46-54-18-17-40(58-46)31-19-29-9-15-36(62-3)24-38(29)42(21-31)56-45(61)28-7-13-35(14-8-28)64-26-34-23-41(59-47(53-2)55-34)32-20-30-10-16-37(63-4)25-39(30)43(22-32)57-44(60)27-5-11-33(12-6-27)48(49,50)51/h5-25H,26H2,1-4H3,(H,56,61)(H,57,60)(H,52,54,58)(H,53,55,59)
InChIKeyYSZPFUDIVFGLEW-UHFFFAOYSA-N
XLogP10.11
TPSA161.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.88
LogP ≤ 510.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

Bfh-772
CID 24756034
4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
Kinase inhibitor, 5
CID 71463554
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(4-(1-methylpiperidin-4-yloxy)phenyl)benzamide
CID 16086101
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76321453
3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108401
N-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76310511
N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76317731
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127040229

Frequently Asked Questions

What is the IUPAC name of N-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide (CID 123256139) is N-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide is CNc1nccc(-c2cc(NC(=O)c3ccc(OCc4cc(-c5cc(NC(=O)c6ccc(C(F)(F)F)cc6)c6cc(OC)ccc6c5)nc(NC)n4)cc3)c3cc(OC)ccc3c2)n1.
What is the InChIKey of N-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is YSZPFUDIVFGLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39F3N8O5/c1-52-46-54-18-17-40(58-46)31-19-29-9-15-36(62-3)24-38(29)42(21-31)56-45(61)28-7-13-35(14-8-28)64-26-34-23-41(59-47(53-2)55-34)32-20-30-10-16-37(63-4)25-39(30)43(22-32)57-44(60)27-5-11-33(12-6-27)48(49,50)51/h5-25H,26H2,1-4H3,(H,56,61)(H,57,60)(H,52,54,58)(H,53,55,59).
What are the key properties of N-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide?
N-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 864.88 g/mol, XLogP of 10.11, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methoxy-3-[6-[[4-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]carbamoyl]phenoxy]methyl]-2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 123256139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).