[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

C43H49F5N4O4S2 — CID 123303664

IUPAC[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
SMILESCC1CCCC(C)N1C(=O)c1cccc(CSc2cccc(OC(C)(F)F)c2)n1.CCC1CCCCN1C(=O)c1cccc(CSc2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C22H26F2N2O2S.C21H23F3N2O2S/c1-15-7-4-8-16(2)26(15)21(27)20-12-5-9-17(25-20)14-29-19-11-6-10-18(13-19)28-22(3,23)24;1-2-16-8-3-4-12-26(16)20(27)19-11-5-7-15(25-19)14-29-18-10-6-9-17(13-18)28-21(22,23)24/h5-6,9-13,15-16H,4,7-8,14H2,1-3H3;5-7,9-11,13,16H,2-4,8,12,14H2,1H3
InChIKeyNIUPTKWEBBCOLH-UHFFFAOYSA-N
MW845.01 g/mol
LogP11.45
Rot. Bonds12

About [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

[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 (PubChem CID 123303664) has the molecular formula C43H49F5N4O4S2 and a molecular weight of 845.01 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123303664
Molecular FormulaC43H49F5N4O4S2
Molecular Weight845.01 g/mol
Exact Mass844.31
IUPAC Name[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
SMILESCC1CCCC(C)N1C(=O)c1cccc(CSc2cccc(OC(C)(F)F)c2)n1.CCC1CCCCN1C(=O)c1cccc(CSc2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C22H26F2N2O2S.C21H23F3N2O2S/c1-15-7-4-8-16(2)26(15)21(27)20-12-5-9-17(25-20)14-29-19-11-6-10-18(13-19)28-22(3,23)24;1-2-16-8-3-4-12-26(16)20(27)19-11-5-7-15(25-19)14-29-18-10-6-9-17(13-18)28-21(22,23)24/h5-6,9-13,15-16H,4,7-8,14H2,1-3H3;5-7,9-11,13,16H,2-4,8,12,14H2,1H3
InChIKeyNIUPTKWEBBCOLH-UHFFFAOYSA-N
XLogP11.45
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.01
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

N-cyclohexyl-6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]pyridine-2-carboxamide
CID 11988512
(2,6-Dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]pyridin-2-yl]methanone
CID 11988513
(4-Phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]pyridin-2-yl]methanone
CID 11988514
Azepan-1-yl-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]pyridin-2-yl]methanone
CID 11988515
(3,3-Dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]pyridin-2-yl]methanone
CID 58210507
[6-[[3-(1,1-Difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 58210772
[6-[[3-(1,1-Difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
CID 58210787
[6-[[3-(1,1-Difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58210888
[6-[[3-(1,1-Difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
CID 58210933
Azepan-1-yl-[6-[[3-(1,1-difluoroethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
CID 58211199
(3,5-Dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]pyridin-2-yl]methanone
CID 58211201
(2-Ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]pyridin-2-yl]methanone
CID 58211291

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1CCCC(C)N1C(=O)c1cccc(CSc2cccc(OC(C)(F)F)c2)n1.CCC1CCCCN1C(=O)c1cccc(CSc2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of [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?
The InChIKey is NIUPTKWEBBCOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O2S.C21H23F3N2O2S/c1-15-7-4-8-16(2)26(15)21(27)20-12-5-9-17(25-20)14-29-19-11-6-10-18(13-19)28-22(3,23)24;1-2-16-8-3-4-12-26(16)20(27)19-11-5-7-15(25-19)14-29-18-10-6-9-17(13-18)28-21(22,23)24/h5-6,9-13,15-16H,4,7-8,14H2,1-3H3;5-7,9-11,13,16H,2-4,8,12,14H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 845.01 g/mol, XLogP of 11.45, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123303664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).