4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C28H33F3N6O5S — CID 46208740

IUPAC4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCN(c1ccccc1Oc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C28H33F3N6O5S/c1-5-37(43(4,39)40)22-8-6-7-9-23(22)42-26-20(28(29,30)31)17-32-27(35-26)34-21-11-10-18(16-24(21)41-3)25(38)33-19-12-14-36(2)15-13-19/h6-11,16-17,19H,5,12-15H2,1-4H3,(H,33,38)(H,32,34,35)
InChIKeyUIZFQPRQYBAJSU-UHFFFAOYSA-N
MW622.67 g/mol
LogP4.65
Rot. Bonds10

About 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46208740) has the molecular formula C28H33F3N6O5S and a molecular weight of 622.67 g/mol. Its IUPAC name is 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID46208740
Molecular FormulaC28H33F3N6O5S
Molecular Weight622.67 g/mol
Exact Mass622.22
IUPAC Name4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCN(c1ccccc1Oc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C28H33F3N6O5S/c1-5-37(43(4,39)40)22-8-6-7-9-23(22)42-26-20(28(29,30)31)17-32-27(35-26)34-21-11-10-18(16-24(21)41-3)25(38)33-19-12-14-36(2)15-13-19/h6-11,16-17,19H,5,12-15H2,1-4H3,(H,33,38)(H,32,34,35)
InChIKeyUIZFQPRQYBAJSU-UHFFFAOYSA-N
XLogP4.65
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.67
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 46208740) is 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-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]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CCN(c1ccccc1Oc1nc(Nc2ccc(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]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is UIZFQPRQYBAJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O5S/c1-5-37(43(4,39)40)22-8-6-7-9-23(22)42-26-20(28(29,30)31)17-32-27(35-26)34-21-11-10-18(16-24(21)41-3)25(38)33-19-12-14-36(2)15-13-19/h6-11,16-17,19H,5,12-15H2,1-4H3,(H,33,38)(H,32,34,35).
What are the key properties of 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 622.67 g/mol, XLogP of 4.65, 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]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46208740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).