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

C28H27F3N6O3S — CID 58525388

IUPAC3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2-c2cncs2)n1
InChIInChI=1S/C28H27F3N6O3S/c1-37-11-9-18(10-12-37)34-25(38)17-7-8-21(23(13-17)39-2)35-27-33-14-20(28(29,30)31)26(36-27)40-22-6-4-3-5-19(22)24-15-32-16-41-24/h3-8,13-16,18H,9-12H2,1-2H3,(H,34,38)(H,33,35,36)
InChIKeyUHAAWRQHRLLPFP-UHFFFAOYSA-N
MW584.62 g/mol
LogP5.99
Rot. Bonds8

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

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58525388) has the molecular formula C28H27F3N6O3S and a molecular weight of 584.62 g/mol. Its IUPAC name is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58525388
Molecular FormulaC28H27F3N6O3S
Molecular Weight584.62 g/mol
Exact Mass584.18
IUPAC Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2-c2cncs2)n1
InChIInChI=1S/C28H27F3N6O3S/c1-37-11-9-18(10-12-37)34-25(38)17-7-8-21(23(13-17)39-2)35-27-33-14-20(28(29,30)31)26(36-27)40-22-6-4-3-5-19(22)24-15-32-16-41-24/h3-8,13-16,18H,9-12H2,1-2H3,(H,34,38)(H,33,35,36)
InChIKeyUHAAWRQHRLLPFP-UHFFFAOYSA-N
XLogP5.99
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58525388) is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2-c2cncs2)n1.
What is the InChIKey of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is UHAAWRQHRLLPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3S/c1-37-11-9-18(10-12-37)34-25(38)17-7-8-21(23(13-17)39-2)35-27-33-14-20(28(29,30)31)26(36-27)40-22-6-4-3-5-19(22)24-15-32-16-41-24/h3-8,13-16,18H,9-12H2,1-2H3,(H,34,38)(H,33,35,36).
What are the key properties of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 584.62 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,3-thiazol-5-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58525388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).