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

C21H23ClF3N3OS — CID 24504464

IUPAC[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCCC1c2ccsc2CCN1C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C21H23ClF3N3OS/c1-2-17-15-6-10-30-18(15)5-9-28(17)20(29)13-3-7-27(8-4-13)19-16(22)11-14(12-26-19)21(23,24)25/h6,10-13,17H,2-5,7-9H2,1H3
InChIKeyRRCHXGGWHLKUIH-UHFFFAOYSA-N
MW457.95 g/mol
LogP5.57
Rot. Bonds3

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

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 24504464) has the molecular formula C21H23ClF3N3OS and a molecular weight of 457.95 g/mol. Its IUPAC name is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID24504464
Molecular FormulaC21H23ClF3N3OS
Molecular Weight457.95 g/mol
Exact Mass457.12
IUPAC Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCCC1c2ccsc2CCN1C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C21H23ClF3N3OS/c1-2-17-15-6-10-30-18(15)5-9-28(17)20(29)13-3-7-27(8-4-13)19-16(22)11-14(12-26-19)21(23,24)25/h6,10-13,17H,2-5,7-9H2,1H3
InChIKeyRRCHXGGWHLKUIH-UHFFFAOYSA-N
XLogP5.57
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 24504464) is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.
What is the SMILES notation for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The canonical SMILES for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is CCC1c2ccsc2CCN1C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is RRCHXGGWHLKUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3OS/c1-2-17-15-6-10-30-18(15)5-9-28(17)20(29)13-3-7-27(8-4-13)19-16(22)11-14(12-26-19)21(23,24)25/h6,10-13,17H,2-5,7-9H2,1H3.
What are the key properties of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 457.95 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 24504464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).