azepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone

C20H21F3N2O2S — CID 11988515

IUPACazepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESO=C(c1cccc(CSc2cccc(OC(F)(F)F)c2)n1)N1CCCCCC1
InChIInChI=1S/C20H21F3N2O2S/c21-20(22,23)27-16-8-6-9-17(13-16)28-14-15-7-5-10-18(24-15)19(26)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,14H2
InChIKeyBPJWKLSIZKRDQX-UHFFFAOYSA-N
MW410.46 g/mol
LogP5.29
Rot. Bonds5

About azepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone

azepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (PubChem CID 11988515) has the molecular formula C20H21F3N2O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is azepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
PubChem CID11988515
Molecular FormulaC20H21F3N2O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC Nameazepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESO=C(c1cccc(CSc2cccc(OC(F)(F)F)c2)n1)N1CCCCCC1
InChIInChI=1S/C20H21F3N2O2S/c21-20(22,23)27-16-8-6-9-17(13-16)28-14-15-7-5-10-18(24-15)19(26)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,14H2
InChIKeyBPJWKLSIZKRDQX-UHFFFAOYSA-N
XLogP5.29
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (CID 11988515) is azepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is O=C(c1cccc(CSc2cccc(OC(F)(F)F)c2)n1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The InChIKey is BPJWKLSIZKRDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2S/c21-20(22,23)27-16-8-6-9-17(13-16)28-14-15-7-5-10-18(24-15)19(26)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,14H2.
What are the key properties of azepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
azepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone has a molecular weight of 410.46 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 11988515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).