1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one

C16H24F3N3O2 — CID 136566059

IUPAC1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one
SMILESCC(C)CC(C(=O)N1CCC(CO)(C(F)(F)F)CC1)n1ccnc1
InChIInChI=1S/C16H24F3N3O2/c1-12(2)9-13(22-8-5-20-11-22)14(24)21-6-3-15(10-23,4-7-21)16(17,18)19/h5,8,11-13,23H,3-4,6-7,9-10H2,1-2H3
InChIKeySQAQRHJARXDQFI-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.63
Rot. Bonds5

About 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one

1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one (PubChem CID 136566059) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one
PubChem CID136566059
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one
SMILESCC(C)CC(C(=O)N1CCC(CO)(C(F)(F)F)CC1)n1ccnc1
InChIInChI=1S/C16H24F3N3O2/c1-12(2)9-13(22-8-5-20-11-22)14(24)21-6-3-15(10-23,4-7-21)16(17,18)19/h5,8,11-13,23H,3-4,6-7,9-10H2,1-2H3
InChIKeySQAQRHJARXDQFI-UHFFFAOYSA-N
XLogP2.63
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one?
The IUPAC name of 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one (CID 136566059) is 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one?
The canonical SMILES for 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one is CC(C)CC(C(=O)N1CCC(CO)(C(F)(F)F)CC1)n1ccnc1.
What is the InChIKey of 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one?
The InChIKey is SQAQRHJARXDQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-12(2)9-13(22-8-5-20-11-22)14(24)21-6-3-15(10-23,4-7-21)16(17,18)19/h5,8,11-13,23H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one?
1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one has a molecular weight of 347.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-imidazol-1-yl-4-methylpentan-1-one is sourced from PubChem (CID 136566059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).