ethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate

C24H22ClF4N5O3S — CID 15948979

IUPACethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1
InChIInChI=1S/C24H22ClF4N5O3S/c1-2-37-19(35)12-33-6-8-34(9-7-33)21-17(25)10-14(11-30-21)22(36)32-23-31-18(13-38-23)15-4-3-5-16(20(15)26)24(27,28)29/h3-5,10-11,13H,2,6-9,12H2,1H3,(H,31,32,36)
InChIKeyTYDRAZLFWDBFFV-UHFFFAOYSA-N
MW571.98 g/mol
LogP4.95
Rot. Bonds7

About ethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate

ethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate (PubChem CID 15948979) has the molecular formula C24H22ClF4N5O3S and a molecular weight of 571.98 g/mol. Its IUPAC name is ethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate
PubChem CID15948979
Molecular FormulaC24H22ClF4N5O3S
Molecular Weight571.98 g/mol
Exact Mass571.11
IUPAC Nameethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1
InChIInChI=1S/C24H22ClF4N5O3S/c1-2-37-19(35)12-33-6-8-34(9-7-33)21-17(25)10-14(11-30-21)22(36)32-23-31-18(13-38-23)15-4-3-5-16(20(15)26)24(27,28)29/h3-5,10-11,13H,2,6-9,12H2,1H3,(H,31,32,36)
InChIKeyTYDRAZLFWDBFFV-UHFFFAOYSA-N
XLogP4.95
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.98
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate (CID 15948979) is ethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1.
What is the InChIKey of ethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate?
The InChIKey is TYDRAZLFWDBFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF4N5O3S/c1-2-37-19(35)12-33-6-8-34(9-7-33)21-17(25)10-14(11-30-21)22(36)32-23-31-18(13-38-23)15-4-3-5-16(20(15)26)24(27,28)29/h3-5,10-11,13H,2,6-9,12H2,1H3,(H,31,32,36).
What are the key properties of ethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate?
ethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate has a molecular weight of 571.98 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetate is sourced from PubChem (CID 15948979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).