1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone

C18H19ClF3N5OS — CID 25416653

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone
SMILESO=C(CSc1nccn1C1CC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H19ClF3N5OS/c19-14-9-12(18(20,21)22)10-24-16(14)26-7-5-25(6-8-26)15(28)11-29-17-23-3-4-27(17)13-1-2-13/h3-4,9-10,13H,1-2,5-8,11H2
InChIKeyTYHRZTSBVZKDIN-UHFFFAOYSA-N
MW445.90 g/mol
LogP3.73
Rot. Bonds5

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone (PubChem CID 25416653) has the molecular formula C18H19ClF3N5OS and a molecular weight of 445.90 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone
PubChem CID25416653
Molecular FormulaC18H19ClF3N5OS
Molecular Weight445.90 g/mol
Exact Mass445.10
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone
SMILESO=C(CSc1nccn1C1CC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H19ClF3N5OS/c19-14-9-12(18(20,21)22)10-24-16(14)26-7-5-25(6-8-26)15(28)11-29-17-23-3-4-27(17)13-1-2-13/h3-4,9-10,13H,1-2,5-8,11H2
InChIKeyTYHRZTSBVZKDIN-UHFFFAOYSA-N
XLogP3.73
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(1-cyclopropylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone (CID 25416653) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone is O=C(CSc1nccn1C1CC1)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-(1-cyclopropylimidazol-2-yl)sulfanylethanone?
The InChIKey is TYHRZTSBVZKDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5OS/c19-14-9-12(18(20,21)22)10-24-16(14)26-7-5-25(6-8-26)15(28)11-29-17-23-3-4-27(17)13-1-2-13/h3-4,9-10,13H,1-2,5-8,11H2.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone has a molecular weight of 445.90 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 25416653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).