tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate

C25H24ClF4N5O3S — CID 15948978

About tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 15948978) has the molecular formula C25H24ClF4N5O3S and a molecular weight of 586.01 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 15948978
• Molecular Formula: C25H24ClF4N5O3S
• Molecular Weight: 586.01 g/mol
• Exact Mass: 585.12
• IUPAC Name: tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1
• InChI: InChI=1S/C25H24ClF4N5O3S/c1-24(2,3)38-23(37)35-9-7-34(8-10-35)20-17(26)11-14(12-31-20)21(36)33-22-32-18(13-39-22)15-5-4-6-16(19(15)27)25(28,29)30/h4-6,11-13H,7-10H2,1-3H3,(H,32,33,36)
• InChIKey: MSHABKKWOOKURE-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.01
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 15948978) is tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1.

What is the InChIKey of tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is MSHABKKWOOKURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF4N5O3S/c1-24(2,3)38-23(37)35-9-7-34(8-10-35)20-17(26)11-14(12-31-20)21(36)33-22-32-18(13-39-22)15-5-4-6-16(19(15)27)25(28,29)30/h4-6,11-13H,7-10H2,1-3H3,(H,32,33,36).

What are the key properties of tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 586.01 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 15948978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).