2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

C19H19F3N6O3 — CID 51030984

IUPAC2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIInChI=1S/C19H19F3N6O3/c1-13-10-27(18(29)31-12-19(20,21)22)4-5-28(13)17-25-8-16(9-26-17)30-11-14-2-3-24-7-15(14)6-23/h2-3,7-9,13H,4-5,10-12H2,1H3/t13-/m1/s1
InChIKeyUFJZVFBUUIBTHV-CYBMUJFWSA-N
MW436.39 g/mol
LogP2.53
Rot. Bonds5

About 2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 51030984) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID51030984
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIInChI=1S/C19H19F3N6O3/c1-13-10-27(18(29)31-12-19(20,21)22)4-5-28(13)17-25-8-16(9-26-17)30-11-14-2-3-24-7-15(14)6-23/h2-3,7-9,13H,4-5,10-12H2,1H3/t13-/m1/s1
InChIKeyUFJZVFBUUIBTHV-CYBMUJFWSA-N
XLogP2.53
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 51030054
Tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 73350444
Tert-butyl 4-[5-(pyridin-4-ylmethoxy)pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029603
Tert-butyl 4-{5-[(3-methoxypyridin-4-yl)methoxy]pyrimidin-2-yl}piperazine-1-carboxylate
CID 51029782
Tert-butyl 4-{5-[(3-cyanopyridin-4-yl)methoxy]pyrimidin-2-yl}piperazine-1-carboxylate
CID 51030053
4-[[2-[(2R)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile
CID 51030056
propan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 51030336
2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 51030529
4-((2-(4-(5-Isopropyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030710
(R)-4-((2-(4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methylpiperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030711
Tert-butyl 4-{5-[(3-methylpyridin-4-yl)methoxy]pyrimidin-2-yl}piperazine-1-carboxylate
CID 51030811
4-((2-(4-(5-(Difluoromethyl)-1,2,4-oxadiazol-3-yl)-2-methylpiperazin-1-yl) pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030896

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (CID 51030984) is 2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1.
What is the InChIKey of 2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is UFJZVFBUUIBTHV-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c1-13-10-27(18(29)31-12-19(20,21)22)4-5-28(13)17-25-8-16(9-26-17)30-11-14-2-3-24-7-15(14)6-23/h2-3,7-9,13H,4-5,10-12H2,1H3/t13-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 436.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 51030984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).