4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C27H31F3N6O5S — CID 46208965

IUPAC4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cc(C)ccc2NS(C)(=O)=O)n1
InChIInChI=1S/C27H31F3N6O5S/c1-16-5-7-21(35-42(4,38)39)23(13-16)41-25-19(27(28,29)30)15-31-26(34-25)33-20-8-6-17(14-22(20)40-3)24(37)32-18-9-11-36(2)12-10-18/h5-8,13-15,18,35H,9-12H2,1-4H3,(H,32,37)(H,31,33,34)
InChIKeyPRJLSVKAGUDIRA-UHFFFAOYSA-N
MW608.64 g/mol
LogP4.54
Rot. Bonds9

About 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46208965) has the molecular formula C27H31F3N6O5S and a molecular weight of 608.64 g/mol. Its IUPAC name is 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID46208965
Molecular FormulaC27H31F3N6O5S
Molecular Weight608.64 g/mol
Exact Mass608.20
IUPAC Name4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cc(C)ccc2NS(C)(=O)=O)n1
InChIInChI=1S/C27H31F3N6O5S/c1-16-5-7-21(35-42(4,38)39)23(13-16)41-25-19(27(28,29)30)15-31-26(34-25)33-20-8-6-17(14-22(20)40-3)24(37)32-18-9-11-36(2)12-10-18/h5-8,13-15,18,35H,9-12H2,1-4H3,(H,32,37)(H,31,33,34)
InChIKeyPRJLSVKAGUDIRA-UHFFFAOYSA-N
XLogP4.54
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.64
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 46208965) is 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cc(C)ccc2NS(C)(=O)=O)n1.
What is the InChIKey of 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is PRJLSVKAGUDIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O5S/c1-16-5-7-21(35-42(4,38)39)23(13-16)41-25-19(27(28,29)30)15-31-26(34-25)33-20-8-6-17(14-22(20)40-3)24(37)32-18-9-11-36(2)12-10-18/h5-8,13-15,18,35H,9-12H2,1-4H3,(H,32,37)(H,31,33,34).
What are the key properties of 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 608.64 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(methanesulfonamido)-5-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46208965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).