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

C26H28ClF3N6O5S — CID 46208854

IUPAC4-[[4-[4-chloro-2-(methanesulfonamido)phenoxy]-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(Oc2ccc(Cl)cc2NS(C)(=O)=O)n1
InChIInChI=1S/C26H28ClF3N6O5S/c1-36-10-8-17(9-11-36)32-23(37)15-4-6-19(22(12-15)40-2)33-25-31-14-18(26(28,29)30)24(34-25)41-21-7-5-16(27)13-20(21)35-42(3,38)39/h4-7,12-14,17,35H,8-11H2,1-3H3,(H,32,37)(H,31,33,34)
InChIKeyZENAVEGFQAMLKF-UHFFFAOYSA-N
MW629.06 g/mol
LogP4.89
Rot. Bonds9

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

4-[[4-[4-chloro-2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46208854) has the molecular formula C26H28ClF3N6O5S and a molecular weight of 629.06 g/mol. Its IUPAC name is 4-[[4-[4-chloro-2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[4-chloro-2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID46208854
Molecular FormulaC26H28ClF3N6O5S
Molecular Weight629.06 g/mol
Exact Mass628.15
IUPAC Name4-[[4-[4-chloro-2-(methanesulfonamido)phenoxy]-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(Oc2ccc(Cl)cc2NS(C)(=O)=O)n1
InChIInChI=1S/C26H28ClF3N6O5S/c1-36-10-8-17(9-11-36)32-23(37)15-4-6-19(22(12-15)40-2)33-25-31-14-18(26(28,29)30)24(34-25)41-21-7-5-16(27)13-20(21)35-42(3,38)39/h4-7,12-14,17,35H,8-11H2,1-3H3,(H,32,37)(H,31,33,34)
InChIKeyZENAVEGFQAMLKF-UHFFFAOYSA-N
XLogP4.89
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.06
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-chloro-2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[4-chloro-2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 46208854) is 4-[[4-[4-chloro-2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[4-chloro-2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[4-chloro-2-(methanesulfonamido)phenoxy]-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(Oc2ccc(Cl)cc2NS(C)(=O)=O)n1.
What is the InChIKey of 4-[[4-[4-chloro-2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is ZENAVEGFQAMLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N6O5S/c1-36-10-8-17(9-11-36)32-23(37)15-4-6-19(22(12-15)40-2)33-25-31-14-18(26(28,29)30)24(34-25)41-21-7-5-16(27)13-20(21)35-42(3,38)39/h4-7,12-14,17,35H,8-11H2,1-3H3,(H,32,37)(H,31,33,34).
What are the key properties of 4-[[4-[4-chloro-2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[4-chloro-2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 629.06 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-chloro-2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46208854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).