propan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C20H24F3N5O3 — CID 162551273

IUPACpropan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(N(C)c3ccc(C(F)(F)F)cn3)ncn2)CC1
InChIInChI=1S/C20H24F3N5O3/c1-13(2)30-19(29)28-8-6-15(7-9-28)31-18-10-17(25-12-26-18)27(3)16-5-4-14(11-24-16)20(21,22)23/h4-5,10-13,15H,6-9H2,1-3H3
InChIKeySDYICMJOSSOZKR-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.05
Rot. Bonds5

About propan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 162551273) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is propan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID162551273
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Namepropan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(N(C)c3ccc(C(F)(F)F)cn3)ncn2)CC1
InChIInChI=1S/C20H24F3N5O3/c1-13(2)30-19(29)28-8-6-15(7-9-28)31-18-10-17(25-12-26-18)27(3)16-5-4-14(11-24-16)20(21,22)23/h4-5,10-13,15H,6-9H2,1-3H3
InChIKeySDYICMJOSSOZKR-UHFFFAOYSA-N
XLogP4.05
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 162551273) is propan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2cc(N(C)c3ccc(C(F)(F)F)cn3)ncn2)CC1.
What is the InChIKey of propan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is SDYICMJOSSOZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c1-13(2)30-19(29)28-8-6-15(7-9-28)31-18-10-17(25-12-26-18)27(3)16-5-4-14(11-24-16)20(21,22)23/h4-5,10-13,15H,6-9H2,1-3H3.
What are the key properties of propan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 439.44 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 162551273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).