[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone

C24H24F3N3O2 — CID 42097287

IUPAC[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2ncc[nH]2)c1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H24F3N3O2/c25-24(26,27)20-6-1-3-17(13-20)15-23(16-31)7-11-30(12-8-23)22(32)19-5-2-4-18(14-19)21-28-9-10-29-21/h1-6,9-10,13-14,31H,7-8,11-12,15-16H2,(H,28,29)
InChIKeyMLBBNTSVTWLIPO-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.55
Rot. Bonds5

About [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone

[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone (PubChem CID 42097287) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
PubChem CID42097287
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2ncc[nH]2)c1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H24F3N3O2/c25-24(26,27)20-6-1-3-17(13-20)15-23(16-31)7-11-30(12-8-23)22(32)19-5-2-4-18(14-19)21-28-9-10-29-21/h1-6,9-10,13-14,31H,7-8,11-12,15-16H2,(H,28,29)
InChIKeyMLBBNTSVTWLIPO-UHFFFAOYSA-N
XLogP4.55
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone?
The IUPAC name of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone (CID 42097287) is [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone is O=C(c1cccc(-c2ncc[nH]2)c1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone?
The InChIKey is MLBBNTSVTWLIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c25-24(26,27)20-6-1-3-17(13-20)15-23(16-31)7-11-30(12-8-23)22(32)19-5-2-4-18(14-19)21-28-9-10-29-21/h1-6,9-10,13-14,31H,7-8,11-12,15-16H2,(H,28,29).
What are the key properties of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone?
[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone has a molecular weight of 443.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone is sourced from PubChem (CID 42097287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).