methyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate

C19H19F3N4O3 — CID 91631384

IUPACmethyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC2CCN(c3cc(C(F)(F)F)ncn3)CC2)cc1
InChIInChI=1S/C19H19F3N4O3/c1-29-18(28)13-4-2-12(3-5-13)17(27)25-14-6-8-26(9-7-14)16-10-15(19(20,21)22)23-11-24-16/h2-5,10-11,14H,6-9H2,1H3,(H,25,27)
InChIKeyJRLSWKIUKQELSZ-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.68
Rot. Bonds4

About methyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate

methyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate (PubChem CID 91631384) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is methyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate
PubChem CID91631384
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Namemethyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC2CCN(c3cc(C(F)(F)F)ncn3)CC2)cc1
InChIInChI=1S/C19H19F3N4O3/c1-29-18(28)13-4-2-12(3-5-13)17(27)25-14-6-8-26(9-7-14)16-10-15(19(20,21)22)23-11-24-16/h2-5,10-11,14H,6-9H2,1H3,(H,25,27)
InChIKeyJRLSWKIUKQELSZ-UHFFFAOYSA-N
XLogP2.68
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate (CID 91631384) is methyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC2CCN(c3cc(C(F)(F)F)ncn3)CC2)cc1.
What is the InChIKey of methyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate?
The InChIKey is JRLSWKIUKQELSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-29-18(28)13-4-2-12(3-5-13)17(27)25-14-6-8-26(9-7-14)16-10-15(19(20,21)22)23-11-24-16/h2-5,10-11,14H,6-9H2,1H3,(H,25,27).
What are the key properties of methyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate?
methyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate has a molecular weight of 408.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]carbamoyl]benzoate is sourced from PubChem (CID 91631384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).