1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C19H20ClF3N4OS — CID 29483100

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESO=C(CN1CCc2sccc2C1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H20ClF3N4OS/c20-15-9-14(19(21,22)23)10-24-18(15)27-6-4-26(5-7-27)17(28)12-25-3-1-16-13(11-25)2-8-29-16/h2,8-10H,1,3-7,11-12H2
InChIKeyUMVYFONCODTDIZ-UHFFFAOYSA-N
MW444.91 g/mol
LogP3.52
Rot. Bonds3

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 29483100) has the molecular formula C19H20ClF3N4OS and a molecular weight of 444.91 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID29483100
Molecular FormulaC19H20ClF3N4OS
Molecular Weight444.91 g/mol
Exact Mass444.10
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESO=C(CN1CCc2sccc2C1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H20ClF3N4OS/c20-15-9-14(19(21,22)23)10-24-18(15)27-6-4-26(5-7-27)17(28)12-25-3-1-16-13(11-25)2-8-29-16/h2,8-10H,1,3-7,11-12H2
InChIKeyUMVYFONCODTDIZ-UHFFFAOYSA-N
XLogP3.52
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.91
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 29483100) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is O=C(CN1CCc2sccc2C1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is UMVYFONCODTDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4OS/c20-15-9-14(19(21,22)23)10-24-18(15)27-6-4-26(5-7-27)17(28)12-25-3-1-16-13(11-25)2-8-29-16/h2,8-10H,1,3-7,11-12H2.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 444.91 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 29483100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).