5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C30H33F3N6O5 — CID 58522586

IUPAC5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N[C@H]2CCN(C)C[C@@H]2OC)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C30H33F3N6O5/c1-16-11-21(23(42-4)12-18(16)26(40)35-20-9-10-38(2)15-24(20)43-5)36-29-34-13-19(30(31,32)33)27(37-29)44-22-8-6-7-17-14-39(3)28(41)25(17)22/h6-8,11-13,20,24H,9-10,14-15H2,1-5H3,(H,35,40)(H,34,36,37)/t20-,24-/m0/s1
InChIKeyUUYWVIHFKSCUJS-RDPSFJRHSA-N
MW614.63 g/mol
LogP4.38
Rot. Bonds8

About 5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58522586) has the molecular formula C30H33F3N6O5 and a molecular weight of 614.63 g/mol. Its IUPAC name is 5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58522586
Molecular FormulaC30H33F3N6O5
Molecular Weight614.63 g/mol
Exact Mass614.25
IUPAC Name5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N[C@H]2CCN(C)C[C@@H]2OC)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C30H33F3N6O5/c1-16-11-21(23(42-4)12-18(16)26(40)35-20-9-10-38(2)15-24(20)43-5)36-29-34-13-19(30(31,32)33)27(37-29)44-22-8-6-7-17-14-39(3)28(41)25(17)22/h6-8,11-13,20,24H,9-10,14-15H2,1-5H3,(H,35,40)(H,34,36,37)/t20-,24-/m0/s1
InChIKeyUUYWVIHFKSCUJS-RDPSFJRHSA-N
XLogP4.38
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.63
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58522586) is 5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)N[C@H]2CCN(C)C[C@@H]2OC)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of 5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is UUYWVIHFKSCUJS-RDPSFJRHSA-N. The full InChI is InChI=1S/C30H33F3N6O5/c1-16-11-21(23(42-4)12-18(16)26(40)35-20-9-10-38(2)15-24(20)43-5)36-29-34-13-19(30(31,32)33)27(37-29)44-22-8-6-7-17-14-39(3)28(41)25(17)22/h6-8,11-13,20,24H,9-10,14-15H2,1-5H3,(H,35,40)(H,34,36,37)/t20-,24-/m0/s1.
What are the key properties of 5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 614.63 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58522586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).