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

C20H21ClF3N3OS — CID 24504563

IUPAC[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCC1c2ccsc2CCN1C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H21ClF3N3OS/c1-12-15-5-9-29-17(15)4-8-27(12)19(28)13-2-6-26(7-3-13)18-16(21)10-14(11-25-18)20(22,23)24/h5,9-13H,2-4,6-8H2,1H3
InChIKeyQHKJQXGMXOLCTP-UHFFFAOYSA-N
MW443.92 g/mol
LogP5.18
Rot. Bonds2

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

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 24504563) has the molecular formula C20H21ClF3N3OS and a molecular weight of 443.92 g/mol. Its IUPAC name is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methyl-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-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID24504563
Molecular FormulaC20H21ClF3N3OS
Molecular Weight443.92 g/mol
Exact Mass443.10
IUPAC Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCC1c2ccsc2CCN1C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H21ClF3N3OS/c1-12-15-5-9-29-17(15)4-8-27(12)19(28)13-2-6-26(7-3-13)18-16(21)10-14(11-25-18)20(22,23)24/h5,9-13H,2-4,6-8H2,1H3
InChIKeyQHKJQXGMXOLCTP-UHFFFAOYSA-N
XLogP5.18
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.92
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methyl-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-methyl-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-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 24504563) is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methyl-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-methyl-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-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is CC1c2ccsc2CCN1C(=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-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is QHKJQXGMXOLCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3OS/c1-12-15-5-9-29-17(15)4-8-27(12)19(28)13-2-6-26(7-3-13)18-16(21)10-14(11-25-18)20(22,23)24/h5,9-13H,2-4,6-8H2,1H3.
What are the key properties of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 443.92 g/mol, XLogP of 5.18, 2 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-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 24504563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).