3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C32H34F3N5O5 — CID 58522603

IUPAC3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
InChIInChI=1S/C32H34F3N5O5/c1-43-27-17-20(29(42)37-21-9-13-40(14-10-21)22-11-15-44-16-12-22)5-7-24(27)38-31-36-18-23(32(33,34)35)30(39-31)45-26-4-2-3-19-6-8-25(41)28(19)26/h2-5,7,17-18,21-22H,6,8-16H2,1H3,(H,37,42)(H,36,38,39)
InChIKeyBDXRVKHGZUOTFV-UHFFFAOYSA-N
MW625.65 g/mol
LogP5.54
Rot. Bonds8

About 3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58522603) has the molecular formula C32H34F3N5O5 and a molecular weight of 625.65 g/mol. Its IUPAC name is 3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58522603
Molecular FormulaC32H34F3N5O5
Molecular Weight625.65 g/mol
Exact Mass625.25
IUPAC Name3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
InChIInChI=1S/C32H34F3N5O5/c1-43-27-17-20(29(42)37-21-9-13-40(14-10-21)22-11-15-44-16-12-22)5-7-24(27)38-31-36-18-23(32(33,34)35)30(39-31)45-26-4-2-3-19-6-8-25(41)28(19)26/h2-5,7,17-18,21-22H,6,8-16H2,1H3,(H,37,42)(H,36,38,39)
InChIKeyBDXRVKHGZUOTFV-UHFFFAOYSA-N
XLogP5.54
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 55.54
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-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58522603) is 3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1.
What is the InChIKey of 3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is BDXRVKHGZUOTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O5/c1-43-27-17-20(29(42)37-21-9-13-40(14-10-21)22-11-15-44-16-12-22)5-7-24(27)38-31-36-18-23(32(33,34)35)30(39-31)45-26-4-2-3-19-6-8-25(41)28(19)26/h2-5,7,17-18,21-22H,6,8-16H2,1H3,(H,37,42)(H,36,38,39).
What are the key properties of 3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 625.65 g/mol, XLogP of 5.54, 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-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58522603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).