[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

C30H40F3N5O3 — CID 58035021

IUPAC[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCOC1CCN(C2CCN(C(=O)c3ncnc(NC[C@@H]4CCC[C@H](c5cccc(C(F)(F)F)c5)O4)c3C)CC2)CC1
InChIInChI=1S/C30H40F3N5O3/c1-20-27(29(39)38-13-9-23(10-14-38)37-15-11-24(40-2)12-16-37)35-19-36-28(20)34-18-25-7-4-8-26(41-25)21-5-3-6-22(17-21)30(31,32)33/h3,5-6,17,19,23-26H,4,7-16,18H2,1-2H3,(H,34,35,36)/t25-,26+/m0/s1
InChIKeyXYBOGBAUIJPWDS-IZZNHLLZSA-N
MW575.68 g/mol
LogP5.24
Rot. Bonds7

About [4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (PubChem CID 58035021) has the molecular formula C30H40F3N5O3 and a molecular weight of 575.68 g/mol. Its IUPAC name is [4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
PubChem CID58035021
Molecular FormulaC30H40F3N5O3
Molecular Weight575.68 g/mol
Exact Mass575.31
IUPAC Name[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCOC1CCN(C2CCN(C(=O)c3ncnc(NC[C@@H]4CCC[C@H](c5cccc(C(F)(F)F)c5)O4)c3C)CC2)CC1
InChIInChI=1S/C30H40F3N5O3/c1-20-27(29(39)38-13-9-23(10-14-38)37-15-11-24(40-2)12-16-37)35-19-36-28(20)34-18-25-7-4-8-26(41-25)21-5-3-6-22(17-21)30(31,32)33/h3,5-6,17,19,23-26H,4,7-16,18H2,1-2H3,(H,34,35,36)/t25-,26+/m0/s1
InChIKeyXYBOGBAUIJPWDS-IZZNHLLZSA-N
XLogP5.24
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The IUPAC name of [4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (CID 58035021) is [4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is COC1CCN(C2CCN(C(=O)c3ncnc(NC[C@@H]4CCC[C@H](c5cccc(C(F)(F)F)c5)O4)c3C)CC2)CC1.
What is the InChIKey of [4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The InChIKey is XYBOGBAUIJPWDS-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H40F3N5O3/c1-20-27(29(39)38-13-9-23(10-14-38)37-15-11-24(40-2)12-16-37)35-19-36-28(20)34-18-25-7-4-8-26(41-25)21-5-3-6-22(17-21)30(31,32)33/h3,5-6,17,19,23-26H,4,7-16,18H2,1-2H3,(H,34,35,36)/t25-,26+/m0/s1.
What are the key properties of [4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone has a molecular weight of 575.68 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 58035021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).