N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C13H14F8N4O2 — CID 134542359

IUPACN-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1cnc(NC[C@H]2CCNCC2(F)F)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13F5N4.C2HF3O2/c12-10(13)6-17-2-1-7(10)3-18-9-19-4-8(5-20-9)11(14,15)16;3-2(4,5)1(6)7/h4-5,7,17H,1-3,6H2,(H,18,19,20);(H,6,7)/t7-;/m1./s1
InChIKeyFKIONIIEUFQFRF-OGFXRTJISA-N
MW410.27 g/mol
LogP2.79
Rot. Bonds3

About N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 134542359) has the molecular formula C13H14F8N4O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID134542359
Molecular FormulaC13H14F8N4O2
Molecular Weight410.27 g/mol
Exact Mass410.10
IUPAC NameN-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1cnc(NC[C@H]2CCNCC2(F)F)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13F5N4.C2HF3O2/c12-10(13)6-17-2-1-7(10)3-18-9-19-4-8(5-20-9)11(14,15)16;3-2(4,5)1(6)7/h4-5,7,17H,1-3,6H2,(H,18,19,20);(H,6,7)/t7-;/m1./s1
InChIKeyFKIONIIEUFQFRF-OGFXRTJISA-N
XLogP2.79
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 134542359) is N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is FC(F)(F)c1cnc(NC[C@H]2CCNCC2(F)F)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FKIONIIEUFQFRF-OGFXRTJISA-N. The full InChI is InChI=1S/C11H13F5N4.C2HF3O2/c12-10(13)6-17-2-1-7(10)3-18-9-19-4-8(5-20-9)11(14,15)16;3-2(4,5)1(6)7/h4-5,7,17H,1-3,6H2,(H,18,19,20);(H,6,7)/t7-;/m1./s1.
What are the key properties of N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 410.27 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134542359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).