[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone

C29H38F3N5O3 — CID 54597223

IUPAC[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESCOC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCCC(c4cccc(C(F)(F)F)c4)C3)c2C)CC1
InChIInChI=1S/C29H38F3N5O3/c1-19-26(28(38)36-12-8-23(9-13-36)35-24-10-14-40-17-25(24)39-2)33-18-34-27(19)37-11-4-6-21(16-37)20-5-3-7-22(15-20)29(30,31)32/h3,5,7,15,18,21,23-25,35H,4,6,8-14,16-17H2,1-2H3
InChIKeyVKFGTULGCNUVRG-UHFFFAOYSA-N
MW561.65 g/mol
LogP4.19
Rot. Bonds6

About [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone

[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone (PubChem CID 54597223) has the molecular formula C29H38F3N5O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone
PubChem CID54597223
Molecular FormulaC29H38F3N5O3
Molecular Weight561.65 g/mol
Exact Mass561.29
IUPAC Name[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESCOC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCCC(c4cccc(C(F)(F)F)c4)C3)c2C)CC1
InChIInChI=1S/C29H38F3N5O3/c1-19-26(28(38)36-12-8-23(9-13-36)35-24-10-14-40-17-25(24)39-2)33-18-34-27(19)37-11-4-6-21(16-37)20-5-3-7-22(15-20)29(30,31)32/h3,5,7,15,18,21,23-25,35H,4,6,8-14,16-17H2,1-2H3
InChIKeyVKFGTULGCNUVRG-UHFFFAOYSA-N
XLogP4.19
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone (CID 54597223) is [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone is COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCCC(c4cccc(C(F)(F)F)c4)C3)c2C)CC1.
What is the InChIKey of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone?
The InChIKey is VKFGTULGCNUVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N5O3/c1-19-26(28(38)36-12-8-23(9-13-36)35-24-10-14-40-17-25(24)39-2)33-18-34-27(19)37-11-4-6-21(16-37)20-5-3-7-22(15-20)29(30,31)32/h3,5,7,15,18,21,23-25,35H,4,6,8-14,16-17H2,1-2H3.
What are the key properties of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone?
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone has a molecular weight of 561.65 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 54597223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).