[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone

C15H16F3N5O — CID 129351295

IUPAC[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone
SMILESCn1cc(C(F)(F)F)nc1[C@H]1CCCN(C(=O)c2cncnc2)C1
InChIInChI=1S/C15H16F3N5O/c1-22-8-12(15(16,17)18)21-13(22)10-3-2-4-23(7-10)14(24)11-5-19-9-20-6-11/h5-6,8-10H,2-4,7H2,1H3/t10-/m0/s1
InChIKeyFAEMCVMVWXLDSP-JTQLQIEISA-N
MW339.32 g/mol
LogP2.25
Rot. Bonds2

About [(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone

[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 129351295) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is [(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone
PubChem CID129351295
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone
SMILESCn1cc(C(F)(F)F)nc1[C@H]1CCCN(C(=O)c2cncnc2)C1
InChIInChI=1S/C15H16F3N5O/c1-22-8-12(15(16,17)18)21-13(22)10-3-2-4-23(7-10)14(24)11-5-19-9-20-6-11/h5-6,8-10H,2-4,7H2,1H3/t10-/m0/s1
InChIKeyFAEMCVMVWXLDSP-JTQLQIEISA-N
XLogP2.25
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone (CID 129351295) is [(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone is Cn1cc(C(F)(F)F)nc1[C@H]1CCCN(C(=O)c2cncnc2)C1.
What is the InChIKey of [(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
The InChIKey is FAEMCVMVWXLDSP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16F3N5O/c1-22-8-12(15(16,17)18)21-13(22)10-3-2-4-23(7-10)14(24)11-5-19-9-20-6-11/h5-6,8-10H,2-4,7H2,1H3/t10-/m0/s1.
What are the key properties of [(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone?
[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone has a molecular weight of 339.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 129351295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).