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

C26H29F3N6O5S — CID 46196519

IUPAC4-[[4-[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(Oc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C26H29F3N6O5S/c1-35-12-10-17(11-13-35)31-23(36)16-8-9-19(22(14-16)39-2)32-25-30-15-18(26(27,28)29)24(33-25)40-21-7-5-4-6-20(21)34-41(3,37)38/h4-9,14-15,17,34H,10-13H2,1-3H3,(H,31,36)(H,30,32,33)
InChIKeyFHYNMNAJFXUBKP-UHFFFAOYSA-N
MW594.62 g/mol
LogP4.24
Rot. Bonds9

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

4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46196519) has the molecular formula C26H29F3N6O5S and a molecular weight of 594.62 g/mol. Its IUPAC name is 4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID46196519
Molecular FormulaC26H29F3N6O5S
Molecular Weight594.62 g/mol
Exact Mass594.19
IUPAC Name4-[[4-[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(Oc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C26H29F3N6O5S/c1-35-12-10-17(11-13-35)31-23(36)16-8-9-19(22(14-16)39-2)32-25-30-15-18(26(27,28)29)24(33-25)40-21-7-5-4-6-20(21)34-41(3,37)38/h4-9,14-15,17,34H,10-13H2,1-3H3,(H,31,36)(H,30,32,33)
InChIKeyFHYNMNAJFXUBKP-UHFFFAOYSA-N
XLogP4.24
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 54.24
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)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 46196519) is 4-[[4-[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-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[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(Oc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of 4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is FHYNMNAJFXUBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O5S/c1-35-12-10-17(11-13-35)31-23(36)16-8-9-19(22(14-16)39-2)32-25-30-15-18(26(27,28)29)24(33-25)40-21-7-5-4-6-20(21)34-41(3,37)38/h4-9,14-15,17,34H,10-13H2,1-3H3,(H,31,36)(H,30,32,33).
What are the key properties of 4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 594.62 g/mol, XLogP of 4.24, 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)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46196519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).