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

C18H17F3N6O3 — CID 51030985

IUPAC2,2,2-trifluoroethyl 4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESN#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1
InChIInChI=1S/C18H17F3N6O3/c19-18(20,21)12-30-17(28)27-5-3-26(4-6-27)16-24-9-15(10-25-16)29-11-13-1-2-23-8-14(13)7-22/h1-2,8-10H,3-6,11-12H2
InChIKeyVXEVEBMHWZDNOF-UHFFFAOYSA-N
MW422.37 g/mol
LogP2.14
Rot. Bonds5

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

2,2,2-trifluoroethyl 4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 51030985) has the molecular formula C18H17F3N6O3 and a molecular weight of 422.37 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID51030985
Molecular FormulaC18H17F3N6O3
Molecular Weight422.37 g/mol
Exact Mass422.13
IUPAC Name2,2,2-trifluoroethyl 4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESN#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1
InChIInChI=1S/C18H17F3N6O3/c19-18(20,21)12-30-17(28)27-5-3-26(4-6-27)16-24-9-15(10-25-16)29-11-13-1-2-23-8-14(13)7-22/h1-2,8-10H,3-6,11-12H2
InChIKeyVXEVEBMHWZDNOF-UHFFFAOYSA-N
XLogP2.14
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (CID 51030985) is 2,2,2-trifluoroethyl 4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is VXEVEBMHWZDNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O3/c19-18(20,21)12-30-17(28)27-5-3-26(4-6-27)16-24-9-15(10-25-16)29-11-13-1-2-23-8-14(13)7-22/h1-2,8-10H,3-6,11-12H2.
What are the key properties of 2,2,2-trifluoroethyl 4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
2,2,2-trifluoroethyl 4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 422.37 g/mol, XLogP of 2.14, 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 4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 51030985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).