[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone

C29H36F3N5O3 — CID 54596214

IUPAC[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone
SMILESCOC1COCCC1NC1CCN(C(=O)c2ncnc(N3CC4CC4(c4cccc(C(F)(F)F)c4)C3)c2C)CC1
InChIInChI=1S/C29H36F3N5O3/c1-18-25(27(38)36-9-6-22(7-10-36)35-23-8-11-40-15-24(23)39-2)33-17-34-26(18)37-14-21-13-28(21,16-37)19-4-3-5-20(12-19)29(30,31)32/h3-5,12,17,21-24,35H,6-11,13-16H2,1-2H3
InChIKeyPSVBZCSZNXWLBQ-UHFFFAOYSA-N
MW559.63 g/mol
LogP3.58
Rot. Bonds6

About [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone

[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone (PubChem CID 54596214) has the molecular formula C29H36F3N5O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone
PubChem CID54596214
Molecular FormulaC29H36F3N5O3
Molecular Weight559.63 g/mol
Exact Mass559.28
IUPAC Name[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone
SMILESCOC1COCCC1NC1CCN(C(=O)c2ncnc(N3CC4CC4(c4cccc(C(F)(F)F)c4)C3)c2C)CC1
InChIInChI=1S/C29H36F3N5O3/c1-18-25(27(38)36-9-6-22(7-10-36)35-23-8-11-40-15-24(23)39-2)33-17-34-26(18)37-14-21-13-28(21,16-37)19-4-3-5-20(12-19)29(30,31)32/h3-5,12,17,21-24,35H,6-11,13-16H2,1-2H3
InChIKeyPSVBZCSZNXWLBQ-UHFFFAOYSA-N
XLogP3.58
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone with MolForge

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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-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone (CID 54596214) is [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone is COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CC4CC4(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-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone?
The InChIKey is PSVBZCSZNXWLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O3/c1-18-25(27(38)36-9-6-22(7-10-36)35-23-8-11-40-15-24(23)39-2)33-17-34-26(18)37-14-21-13-28(21,16-37)19-4-3-5-20(12-19)29(30,31)32/h3-5,12,17,21-24,35H,6-11,13-16H2,1-2H3.
What are the key properties of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone?
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone has a molecular weight of 559.63 g/mol, XLogP of 3.58, 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-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 54596214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).