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

C12H15F5N4O2 — CID 134542709

IUPACN-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESFC1(F)CNCC[C@H]1CNc1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14F2N4.C2HF3O2/c11-10(12)7-13-5-2-8(10)6-16-9-14-3-1-4-15-9;3-2(4,5)1(6)7/h1,3-4,8,13H,2,5-7H2,(H,14,15,16);(H,6,7)/t8-;/m0./s1
InChIKeyXMMWDPOAFOGHCR-QRPNPIFTSA-N
MW342.27 g/mol
LogP1.77
Rot. Bonds3

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

N-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 134542709) has the molecular formula C12H15F5N4O2 and a molecular weight of 342.27 g/mol. Its IUPAC name is N-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID134542709
Molecular FormulaC12H15F5N4O2
Molecular Weight342.27 g/mol
Exact Mass342.11
IUPAC NameN-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESFC1(F)CNCC[C@H]1CNc1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14F2N4.C2HF3O2/c11-10(12)7-13-5-2-8(10)6-16-9-14-3-1-4-15-9;3-2(4,5)1(6)7/h1,3-4,8,13H,2,5-7H2,(H,14,15,16);(H,6,7)/t8-;/m0./s1
InChIKeyXMMWDPOAFOGHCR-QRPNPIFTSA-N
XLogP1.77
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 134542709) is N-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is FC1(F)CNCC[C@H]1CNc1ncccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XMMWDPOAFOGHCR-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H14F2N4.C2HF3O2/c11-10(12)7-13-5-2-8(10)6-16-9-14-3-1-4-15-9;3-2(4,5)1(6)7/h1,3-4,8,13H,2,5-7H2,(H,14,15,16);(H,6,7)/t8-;/m0./s1.
What are the key properties of N-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 342.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134542709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).