[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone

C21H19ClF3N5OS — CID 31915227

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
SMILESCSc1ncc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1-c1ccccc1
InChIInChI=1S/C21H19ClF3N5OS/c1-32-20-27-13-17(30(20)15-5-3-2-4-6-15)19(31)29-9-7-28(8-10-29)18-16(22)11-14(12-26-18)21(23,24)25/h2-6,11-13H,7-10H2,1H3
InChIKeyKMDKIOIEHLSSTA-UHFFFAOYSA-N
MW481.93 g/mol
LogP4.62
Rot. Bonds4

About [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone (PubChem CID 31915227) has the molecular formula C21H19ClF3N5OS and a molecular weight of 481.93 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
PubChem CID31915227
Molecular FormulaC21H19ClF3N5OS
Molecular Weight481.93 g/mol
Exact Mass481.10
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
SMILESCSc1ncc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1-c1ccccc1
InChIInChI=1S/C21H19ClF3N5OS/c1-32-20-27-13-17(30(20)15-5-3-2-4-6-15)19(31)29-9-7-28(8-10-29)18-16(22)11-14(12-26-18)21(23,24)25/h2-6,11-13H,7-10H2,1H3
InChIKeyKMDKIOIEHLSSTA-UHFFFAOYSA-N
XLogP4.62
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone (CID 31915227) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone is CSc1ncc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1-c1ccccc1.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
The InChIKey is KMDKIOIEHLSSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5OS/c1-32-20-27-13-17(30(20)15-5-3-2-4-6-15)19(31)29-9-7-28(8-10-29)18-16(22)11-14(12-26-18)21(23,24)25/h2-6,11-13H,7-10H2,1H3.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone has a molecular weight of 481.93 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone is sourced from PubChem (CID 31915227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).