[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone

C21H23ClF3N3OS — CID 59338478

IUPAC[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone
SMILESCc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)sc1C(=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C21H23ClF3N3OS/c1-13-18(20(29)28-10-8-27(9-11-28)15-4-2-3-5-15)30-19(26-13)14-6-7-17(22)16(12-14)21(23,24)25/h6-7,12,15H,2-5,8-11H2,1H3
InChIKeyNEGFMTKKSRDSKV-UHFFFAOYSA-N
MW457.95 g/mol
LogP5.49
Rot. Bonds3

About [2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone

[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone (PubChem CID 59338478) has the molecular formula C21H23ClF3N3OS and a molecular weight of 457.95 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone
PubChem CID59338478
Molecular FormulaC21H23ClF3N3OS
Molecular Weight457.95 g/mol
Exact Mass457.12
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone
SMILESCc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)sc1C(=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C21H23ClF3N3OS/c1-13-18(20(29)28-10-8-27(9-11-28)15-4-2-3-5-15)30-19(26-13)14-6-7-17(22)16(12-14)21(23,24)25/h6-7,12,15H,2-5,8-11H2,1H3
InChIKeyNEGFMTKKSRDSKV-UHFFFAOYSA-N
XLogP5.49
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 ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone (CID 59338478) is [2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone is Cc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)sc1C(=O)N1CCN(C2CCCC2)CC1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone?
The InChIKey is NEGFMTKKSRDSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3OS/c1-13-18(20(29)28-10-8-27(9-11-28)15-4-2-3-5-15)30-19(26-13)14-6-7-17(22)16(12-14)21(23,24)25/h6-7,12,15H,2-5,8-11H2,1H3.
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone?
[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone has a molecular weight of 457.95 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone is sourced from PubChem (CID 59338478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).