1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone

C12H16F3N5O2 — CID 90341275

IUPAC1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone
SMILESNc1nc(N[C@H]2CCCN(C(=O)CO)C2)ncc1C(F)(F)F
InChIInChI=1S/C12H16F3N5O2/c13-12(14,15)8-4-17-11(19-10(8)16)18-7-2-1-3-20(5-7)9(22)6-21/h4,7,21H,1-3,5-6H2,(H3,16,17,18,19)/t7-/m0/s1
InChIKeyBFGUQASICDTPNX-ZETCQYMHSA-N
MW319.29 g/mol
LogP0.47
Rot. Bonds3

About 1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone

1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 90341275) has the molecular formula C12H16F3N5O2 and a molecular weight of 319.29 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone
PubChem CID90341275
Molecular FormulaC12H16F3N5O2
Molecular Weight319.29 g/mol
Exact Mass319.13
IUPAC Name1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone
SMILESNc1nc(N[C@H]2CCCN(C(=O)CO)C2)ncc1C(F)(F)F
InChIInChI=1S/C12H16F3N5O2/c13-12(14,15)8-4-17-11(19-10(8)16)18-7-2-1-3-20(5-7)9(22)6-21/h4,7,21H,1-3,5-6H2,(H3,16,17,18,19)/t7-/m0/s1
InChIKeyBFGUQASICDTPNX-ZETCQYMHSA-N
XLogP0.47
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone 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 1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone (CID 90341275) is 1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone is Nc1nc(N[C@H]2CCCN(C(=O)CO)C2)ncc1C(F)(F)F.
What is the InChIKey of 1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is BFGUQASICDTPNX-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16F3N5O2/c13-12(14,15)8-4-17-11(19-10(8)16)18-7-2-1-3-20(5-7)9(22)6-21/h4,7,21H,1-3,5-6H2,(H3,16,17,18,19)/t7-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 319.29 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 90341275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).