[1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone

C16H22F3N3O2 — CID 100646017

IUPAC[1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
SMILESCOCC1(C(=O)N2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)CCC1
InChIInChI=1S/C16H22F3N3O2/c1-24-10-15(5-3-6-15)14(23)22-7-2-4-11(9-22)13-20-8-12(21-13)16(17,18)19/h8,11H,2-7,9-10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyPPJGWBBCIMCAHZ-NSHDSACASA-N
MW345.37 g/mol
LogP2.95
Rot. Bonds4

About [1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone

[1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 100646017) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is [1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
PubChem CID100646017
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name[1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
SMILESCOCC1(C(=O)N2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)CCC1
InChIInChI=1S/C16H22F3N3O2/c1-24-10-15(5-3-6-15)14(23)22-7-2-4-11(9-22)13-20-8-12(21-13)16(17,18)19/h8,11H,2-7,9-10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyPPJGWBBCIMCAHZ-NSHDSACASA-N
XLogP2.95
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone (CID 100646017) is [1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone is COCC1(C(=O)N2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)CCC1.
What is the InChIKey of [1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is PPJGWBBCIMCAHZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-24-10-15(5-3-6-15)14(23)22-7-2-4-11(9-22)13-20-8-12(21-13)16(17,18)19/h8,11H,2-7,9-10H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone?
[1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 345.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methoxymethyl)cyclobutyl]-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 100646017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).