azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C94H105F9N8O8S4 — CID 157358061

IUPACazepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC(F)(F)Oc1cccc(SCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c1.CC(F)(F)Oc1cccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c1.CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)C1.CCC1CCC(C)N(C(=O)c2cccc(CSc3cccc(OC(C)(F)F)c3)n2)C1
InChIInChI=1S/C26H26F2N2O2S.C24H27F3N2O2S.C23H28F2N2O2S.C21H24F2N2O2S/c1-26(27,28)32-22-10-6-11-23(17-22)33-18-21-9-5-12-24(29-21)25(31)30-15-13-20(14-16-30)19-7-3-2-4-8-19;1-22(2)11-17-12-23(3,14-22)15-29(17)21(30)20-9-4-6-16(28-20)13-32-19-8-5-7-18(10-19)31-24(25,26)27;1-4-17-12-11-16(2)27(14-17)22(28)21-10-5-7-18(26-21)15-30-20-9-6-8-19(13-20)29-23(3,24)25;1-21(22,23)27-17-9-7-10-18(14-17)28-15-16-8-6-11-19(24-16)20(26)25-12-4-2-3-5-13-25/h2-12,17,20H,13-16,18H2,1H3;4-10,17H,11-15H2,1-3H3;5-10,13,16-17H,4,11-12,14-15H2,1-3H3;6-11,14H,2-5,12-13,15H2,1H3/t;17-,23-;;/m.1../s1
InChIKeyBIHYOFQPPFDEDX-HPYSMRRYSA-N
MW1774.17 g/mol
LogP24.10
Rot. Bonds25

About azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 157358061) has the molecular formula C94H105F9N8O8S4 and a molecular weight of 1774.17 g/mol. Its IUPAC name is azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID157358061
Molecular FormulaC94H105F9N8O8S4
Molecular Weight1774.17 g/mol
Exact Mass1772.68
IUPAC Nameazepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC(F)(F)Oc1cccc(SCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c1.CC(F)(F)Oc1cccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c1.CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)C1.CCC1CCC(C)N(C(=O)c2cccc(CSc3cccc(OC(C)(F)F)c3)n2)C1
InChIInChI=1S/C26H26F2N2O2S.C24H27F3N2O2S.C23H28F2N2O2S.C21H24F2N2O2S/c1-26(27,28)32-22-10-6-11-23(17-22)33-18-21-9-5-12-24(29-21)25(31)30-15-13-20(14-16-30)19-7-3-2-4-8-19;1-22(2)11-17-12-23(3,14-22)15-29(17)21(30)20-9-4-6-16(28-20)13-32-19-8-5-7-18(10-19)31-24(25,26)27;1-4-17-12-11-16(2)27(14-17)22(28)21-10-5-7-18(26-21)15-30-20-9-6-8-19(13-20)29-23(3,24)25;1-21(22,23)27-17-9-7-10-18(14-17)28-15-16-8-6-11-19(24-16)20(26)25-12-4-2-3-5-13-25/h2-12,17,20H,13-16,18H2,1H3;4-10,17H,11-15H2,1-3H3;5-10,13,16-17H,4,11-12,14-15H2,1-3H3;6-11,14H,2-5,12-13,15H2,1H3/t;17-,23-;;/m.1../s1
InChIKeyBIHYOFQPPFDEDX-HPYSMRRYSA-N
XLogP24.10
TPSA169.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001774.17
LogP ≤ 524.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[6-[[3-(1,1-Difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
CID 123303664
[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenoxy)methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenoxy)methyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenoxy)methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 157470582
[6-[[3-(1,1-Difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
CID 158690268
[6-[3-(1,1-Difluoroethyl)phenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-(3-methoxyphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-(3-methylphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-[6-(2-phenylphenyl)-2-pyridinyl]methanone;(4-methylpiperidin-1-yl)-(6-thiophen-2-yl-2-pyridinyl)methanone;(4-methylpiperidin-1-yl)-(6-thiophen-3-yl-2-pyridinyl)methanone
CID 160188373

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 157358061) is azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC(F)(F)Oc1cccc(SCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c1.CC(F)(F)Oc1cccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c1.CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)C1.CCC1CCC(C)N(C(=O)c2cccc(CSc3cccc(OC(C)(F)F)c3)n2)C1.
What is the InChIKey of azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is BIHYOFQPPFDEDX-HPYSMRRYSA-N. The full InChI is InChI=1S/C26H26F2N2O2S.C24H27F3N2O2S.C23H28F2N2O2S.C21H24F2N2O2S/c1-26(27,28)32-22-10-6-11-23(17-22)33-18-21-9-5-12-24(29-21)25(31)30-15-13-20(14-16-30)19-7-3-2-4-8-19;1-22(2)11-17-12-23(3,14-22)15-29(17)21(30)20-9-4-6-16(28-20)13-32-19-8-5-7-18(10-19)31-24(25,26)27;1-4-17-12-11-16(2)27(14-17)22(28)21-10-5-7-18(26-21)15-30-20-9-6-8-19(13-20)29-23(3,24)25;1-21(22,23)27-17-9-7-10-18(14-17)28-15-16-8-6-11-19(24-16)20(26)25-12-4-2-3-5-13-25/h2-12,17,20H,13-16,18H2,1H3;4-10,17H,11-15H2,1-3H3;5-10,13,16-17H,4,11-12,14-15H2,1-3H3;6-11,14H,2-5,12-13,15H2,1H3/t;17-,23-;;/m.1../s1.
What are the key properties of azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 1774.17 g/mol, XLogP of 24.10, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 157358061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).