3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone

C20H18F3N3O3 — CID 67170168

IUPAC3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCC(Oc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C20H18F3N3O3/c21-20(22,23)29-16-3-1-2-15(11-16)28-14-6-8-26(9-7-14)19(27)13-4-5-17-18(10-13)25-12-24-17/h1-5,10-12,14H,6-9H2,(H,24,25)
InChIKeyJWAUVRRMPMKLAU-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.15
Rot. Bonds4

About 3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone

3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone (PubChem CID 67170168) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone
PubChem CID67170168
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCC(Oc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C20H18F3N3O3/c21-20(22,23)29-16-3-1-2-15(11-16)28-14-6-8-26(9-7-14)19(27)13-4-5-17-18(10-13)25-12-24-17/h1-5,10-12,14H,6-9H2,(H,24,25)
InChIKeyJWAUVRRMPMKLAU-UHFFFAOYSA-N
XLogP4.15
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone (CID 67170168) is 3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCC(Oc2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone?
The InChIKey is JWAUVRRMPMKLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c21-20(22,23)29-16-3-1-2-15(11-16)28-14-6-8-26(9-7-14)19(27)13-4-5-17-18(10-13)25-12-24-17/h1-5,10-12,14H,6-9H2,(H,24,25).
What are the key properties of 3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone?
3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone has a molecular weight of 405.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 67170168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).