3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide

C25H28F3N5O5S — CID 58506252

IUPAC3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccc(OC)cc3N(C)S(C)(=O)=O)n2)c(OC)c1
InChIInChI=1S/C25H28F3N5O5S/c1-29-23(34)16-8-11-20(22(12-16)38-4)32-24-30-14-18(25(26,27)28)19(31-24)10-7-15-6-9-17(37-3)13-21(15)33(2)39(5,35)36/h6,8-9,11-14H,7,10H2,1-5H3,(H,29,34)(H,30,31,32)
InChIKeyIZYDTXKVHWKRBB-UHFFFAOYSA-N
MW567.59 g/mol
LogP3.80
Rot. Bonds10

About 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide

3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 58506252) has the molecular formula C25H28F3N5O5S and a molecular weight of 567.59 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID58506252
Molecular FormulaC25H28F3N5O5S
Molecular Weight567.59 g/mol
Exact Mass567.18
IUPAC Name3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccc(OC)cc3N(C)S(C)(=O)=O)n2)c(OC)c1
InChIInChI=1S/C25H28F3N5O5S/c1-29-23(34)16-8-11-20(22(12-16)38-4)32-24-30-14-18(25(26,27)28)19(31-24)10-7-15-6-9-17(37-3)13-21(15)33(2)39(5,35)36/h6,8-9,11-14H,7,10H2,1-5H3,(H,29,34)(H,30,31,32)
InChIKeyIZYDTXKVHWKRBB-UHFFFAOYSA-N
XLogP3.80
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
3-fluoro-N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137657103
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724784
N-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724860
4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 72724988
N-cyclohexyl-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724989
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72725567
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108321
3-fluoro-N-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137653208
US10450297, Example 49
CID 57584470
US10450297, Example 304
CID 57584483
US10450297, Example 305
CID 57584688

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (CID 58506252) is 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccc(OC)cc3N(C)S(C)(=O)=O)n2)c(OC)c1.
What is the InChIKey of 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is IZYDTXKVHWKRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O5S/c1-29-23(34)16-8-11-20(22(12-16)38-4)32-24-30-14-18(25(26,27)28)19(31-24)10-7-15-6-9-17(37-3)13-21(15)33(2)39(5,35)36/h6,8-9,11-14H,7,10H2,1-5H3,(H,29,34)(H,30,31,32).
What are the key properties of 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 567.59 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 58506252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).