3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one

C16H20F3N5O — CID 128971489

IUPAC3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one
SMILESCn1cncc1CCC(=O)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C16H20F3N5O/c1-23-10-20-7-12(23)4-5-14(25)24-6-2-3-11(9-24)15-21-8-13(22-15)16(17,18)19/h7-8,10-11H,2-6,9H2,1H3,(H,21,22)
InChIKeyCLOYHJWETHBBCT-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.50
Rot. Bonds4

About 3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one

3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 128971489) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one
PubChem CID128971489
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one
SMILESCn1cncc1CCC(=O)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C16H20F3N5O/c1-23-10-20-7-12(23)4-5-14(25)24-6-2-3-11(9-24)15-21-8-13(22-15)16(17,18)19/h7-8,10-11H,2-6,9H2,1H3,(H,21,22)
InChIKeyCLOYHJWETHBBCT-UHFFFAOYSA-N
XLogP2.50
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one (CID 128971489) is 3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one is Cn1cncc1CCC(=O)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1.
What is the InChIKey of 3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is CLOYHJWETHBBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-23-10-20-7-12(23)4-5-14(25)24-6-2-3-11(9-24)15-21-8-13(22-15)16(17,18)19/h7-8,10-11H,2-6,9H2,1H3,(H,21,22).
What are the key properties of 3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one?
3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 355.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-4-yl)-1-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 128971489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).