3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide

C15H15F6N3O2 — CID 178036106

IUPAC3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESC[C@@H](Oc1cc(CNC(=O)C23CC(C(F)(F)F)(C2)C3)ncn1)C(F)(F)F
InChIInChI=1S/C15H15F6N3O2/c1-8(14(16,17)18)26-10-2-9(23-7-24-10)3-22-11(25)12-4-13(5-12,6-12)15(19,20)21/h2,7-8H,3-6H2,1H3,(H,22,25)/t8-,12?,13?/m1/s1
InChIKeyMSFPUMFVNMLJQU-MWBRBAFOSA-N
MW383.29 g/mol
LogP3.15
Rot. Bonds5

About 3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide

3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 178036106) has the molecular formula C15H15F6N3O2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID178036106
Molecular FormulaC15H15F6N3O2
Molecular Weight383.29 g/mol
Exact Mass383.11
IUPAC Name3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESC[C@@H](Oc1cc(CNC(=O)C23CC(C(F)(F)F)(C2)C3)ncn1)C(F)(F)F
InChIInChI=1S/C15H15F6N3O2/c1-8(14(16,17)18)26-10-2-9(23-7-24-10)3-22-11(25)12-4-13(5-12,6-12)15(19,20)21/h2,7-8H,3-6H2,1H3,(H,22,25)/t8-,12?,13?/m1/s1
InChIKeyMSFPUMFVNMLJQU-MWBRBAFOSA-N
XLogP3.15
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 178036106) is 3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide is C[C@@H](Oc1cc(CNC(=O)C23CC(C(F)(F)F)(C2)C3)ncn1)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is MSFPUMFVNMLJQU-MWBRBAFOSA-N. The full InChI is InChI=1S/C15H15F6N3O2/c1-8(14(16,17)18)26-10-2-9(23-7-24-10)3-22-11(25)12-4-13(5-12,6-12)15(19,20)21/h2,7-8H,3-6H2,1H3,(H,22,25)/t8-,12?,13?/m1/s1.
What are the key properties of 3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?
3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 383.29 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 178036106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).