5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide

C20H14ClF4N5O2S — CID 15950246

IUPAC5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
SMILESO=C1CN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CCN1
InChIInChI=1S/C20H14ClF4N5O2S/c21-13-6-10(7-27-17(13)30-5-4-26-15(31)8-30)18(32)29-19-28-14(9-33-19)11-2-1-3-12(16(11)22)20(23,24)25/h1-3,6-7,9H,4-5,8H2,(H,26,31)(H,28,29,32)
InChIKeyTWEAQBUGSYRXQK-UHFFFAOYSA-N
MW499.88 g/mol
LogP4.20
Rot. Bonds4

About 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide

5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 15950246) has the molecular formula C20H14ClF4N5O2S and a molecular weight of 499.88 g/mol. Its IUPAC name is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
PubChem CID15950246
Molecular FormulaC20H14ClF4N5O2S
Molecular Weight499.88 g/mol
Exact Mass499.05
IUPAC Name5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
SMILESO=C1CN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CCN1
InChIInChI=1S/C20H14ClF4N5O2S/c21-13-6-10(7-27-17(13)30-5-4-26-15(31)8-30)18(32)29-19-28-14(9-33-19)11-2-1-3-12(16(11)22)20(23,24)25/h1-3,6-7,9H,4-5,8H2,(H,26,31)(H,28,29,32)
InChIKeyTWEAQBUGSYRXQK-UHFFFAOYSA-N
XLogP4.20
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.88
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide (CID 15950246) is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide is O=C1CN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CCN1.
What is the InChIKey of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?
The InChIKey is TWEAQBUGSYRXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N5O2S/c21-13-6-10(7-27-17(13)30-5-4-26-15(31)8-30)18(32)29-19-28-14(9-33-19)11-2-1-3-12(16(11)22)20(23,24)25/h1-3,6-7,9H,4-5,8H2,(H,26,31)(H,28,29,32).
What are the key properties of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?
5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 499.88 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 15950246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).