4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C28H32F4N6O5S — CID 58525322

IUPAC4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCN(c1ccccc1Oc1nc(Nc2cc(F)c(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C28H32F4N6O5S/c1-5-38(44(4,40)41)22-8-6-7-9-23(22)43-26-19(28(30,31)32)16-33-27(36-26)35-21-15-20(29)18(14-24(21)42-3)25(39)34-17-10-12-37(2)13-11-17/h6-9,14-17H,5,10-13H2,1-4H3,(H,34,39)(H,33,35,36)
InChIKeyXLKPLMDUGLTRAC-UHFFFAOYSA-N
MW640.66 g/mol
LogP4.79
Rot. Bonds10

About 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58525322) has the molecular formula C28H32F4N6O5S and a molecular weight of 640.66 g/mol. Its IUPAC name is 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58525322
Molecular FormulaC28H32F4N6O5S
Molecular Weight640.66 g/mol
Exact Mass640.21
IUPAC Name4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCN(c1ccccc1Oc1nc(Nc2cc(F)c(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C28H32F4N6O5S/c1-5-38(44(4,40)41)22-8-6-7-9-23(22)43-26-19(28(30,31)32)16-33-27(36-26)35-21-15-20(29)18(14-24(21)42-3)25(39)34-17-10-12-37(2)13-11-17/h6-9,14-17H,5,10-13H2,1-4H3,(H,34,39)(H,33,35,36)
InChIKeyXLKPLMDUGLTRAC-UHFFFAOYSA-N
XLogP4.79
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.66
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 58525322) is 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CCN(c1ccccc1Oc1nc(Nc2cc(F)c(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is XLKPLMDUGLTRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N6O5S/c1-5-38(44(4,40)41)22-8-6-7-9-23(22)43-26-19(28(30,31)32)16-33-27(36-26)35-21-15-20(29)18(14-24(21)42-3)25(39)34-17-10-12-37(2)13-11-17/h6-9,14-17H,5,10-13H2,1-4H3,(H,34,39)(H,33,35,36).
What are the key properties of 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 640.66 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58525322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).