[1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone

C32H33ClF3N5O3S — CID 154976882

IUPAC[1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESCCOc1ccc(Cl)cc1N1C(C=C(C)C)=C(C(=O)N2CCN[C@H](C)C2)C=C(c2nc(-c3ccc(C(F)(F)F)nc3)cs2)C1O
InChIInChI=1S/C32H33ClF3N5O3S/c1-5-44-27-8-7-21(33)13-26(27)41-25(12-18(2)3)22(30(42)40-11-10-37-19(4)16-40)14-23(31(41)43)29-39-24(17-45-29)20-6-9-28(38-15-20)32(34,35)36/h6-9,12-15,17,19,31,37,43H,5,10-11,16H2,1-4H3/t19-,31?/m1/s1
InChIKeyGWKXGECEQATYSJ-MFUYNUFSSA-N
MW660.16 g/mol
LogP6.54
Rot. Bonds7

About [1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone

[1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone (PubChem CID 154976882) has the molecular formula C32H33ClF3N5O3S and a molecular weight of 660.16 g/mol. Its IUPAC name is [1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
PubChem CID154976882
Molecular FormulaC32H33ClF3N5O3S
Molecular Weight660.16 g/mol
Exact Mass659.19
IUPAC Name[1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESCCOc1ccc(Cl)cc1N1C(C=C(C)C)=C(C(=O)N2CCN[C@H](C)C2)C=C(c2nc(-c3ccc(C(F)(F)F)nc3)cs2)C1O
InChIInChI=1S/C32H33ClF3N5O3S/c1-5-44-27-8-7-21(33)13-26(27)41-25(12-18(2)3)22(30(42)40-11-10-37-19(4)16-40)14-23(31(41)43)29-39-24(17-45-29)20-6-9-28(38-15-20)32(34,35)36/h6-9,12-15,17,19,31,37,43H,5,10-11,16H2,1-4H3/t19-,31?/m1/s1
InChIKeyGWKXGECEQATYSJ-MFUYNUFSSA-N
XLogP6.54
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.16
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone (CID 154976882) is [1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone is CCOc1ccc(Cl)cc1N1C(C=C(C)C)=C(C(=O)N2CCN[C@H](C)C2)C=C(c2nc(-c3ccc(C(F)(F)F)nc3)cs2)C1O.
What is the InChIKey of [1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The InChIKey is GWKXGECEQATYSJ-MFUYNUFSSA-N. The full InChI is InChI=1S/C32H33ClF3N5O3S/c1-5-44-27-8-7-21(33)13-26(27)41-25(12-18(2)3)22(30(42)40-11-10-37-19(4)16-40)14-23(31(41)43)29-39-24(17-45-29)20-6-9-28(38-15-20)32(34,35)36/h6-9,12-15,17,19,31,37,43H,5,10-11,16H2,1-4H3/t19-,31?/m1/s1.
What are the key properties of [1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?
[1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone has a molecular weight of 660.16 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-ethoxyphenyl)-2-hydroxy-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2H-pyridin-5-yl]-[(3R)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 154976882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).