2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid

C27H26F3N5O4S — CID 67310068

IUPAC2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)N1CCC(c2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC1
InChIInChI=1S/C27H26F3N5O4S/c28-27(29,30)18-3-1-4-19(15-18)33-11-13-35(14-12-33)24(36)21-16-40-23(32-21)17-6-9-34(10-7-17)25(37)22-20(26(38)39)5-2-8-31-22/h1-5,8,15-17H,6-7,9-14H2,(H,38,39)
InChIKeyYUJPUBRWBIZUMD-UHFFFAOYSA-N
MW573.60 g/mol
LogP4.24
Rot. Bonds5

About 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid

2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid (PubChem CID 67310068) has the molecular formula C27H26F3N5O4S and a molecular weight of 573.60 g/mol. Its IUPAC name is 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid
PubChem CID67310068
Molecular FormulaC27H26F3N5O4S
Molecular Weight573.60 g/mol
Exact Mass573.17
IUPAC Name2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)N1CCC(c2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC1
InChIInChI=1S/C27H26F3N5O4S/c28-27(29,30)18-3-1-4-19(15-18)33-11-13-35(14-12-33)24(36)21-16-40-23(32-21)17-6-9-34(10-7-17)25(37)22-20(26(38)39)5-2-8-31-22/h1-5,8,15-17H,6-7,9-14H2,(H,38,39)
InChIKeyYUJPUBRWBIZUMD-UHFFFAOYSA-N
XLogP4.24
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid (CID 67310068) is 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1C(=O)N1CCC(c2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC1.
What is the InChIKey of 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid?
The InChIKey is YUJPUBRWBIZUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4S/c28-27(29,30)18-3-1-4-19(15-18)33-11-13-35(14-12-33)24(36)21-16-40-23(32-21)17-6-9-34(10-7-17)25(37)22-20(26(38)39)5-2-8-31-22/h1-5,8,15-17H,6-7,9-14H2,(H,38,39).
What are the key properties of 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid?
2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid has a molecular weight of 573.60 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67310068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).