1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

C22H18F4N4O3S — CID 15950250

IUPAC1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)CC2)nc1
InChIInChI=1S/C22H18F4N4O3S/c23-18-14(2-1-3-15(18)22(24,25)26)16-11-34-21(28-16)29-19(31)13-4-5-17(27-10-13)30-8-6-12(7-9-30)20(32)33/h1-5,10-12H,6-9H2,(H,32,33)(H,28,29,31)
InChIKeyMKSDWTDTNLUZFE-UHFFFAOYSA-N
MW494.47 g/mol
LogP4.92
Rot. Bonds5

About 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 15950250) has the molecular formula C22H18F4N4O3S and a molecular weight of 494.47 g/mol. Its IUPAC name is 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID15950250
Molecular FormulaC22H18F4N4O3S
Molecular Weight494.47 g/mol
Exact Mass494.10
IUPAC Name1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)CC2)nc1
InChIInChI=1S/C22H18F4N4O3S/c23-18-14(2-1-3-15(18)22(24,25)26)16-11-34-21(28-16)29-19(31)13-4-5-17(27-10-13)30-8-6-12(7-9-30)20(32)33/h1-5,10-12H,6-9H2,(H,32,33)(H,28,29,31)
InChIKeyMKSDWTDTNLUZFE-UHFFFAOYSA-N
XLogP4.92
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 15950250) is 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)CC2)nc1.
What is the InChIKey of 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is MKSDWTDTNLUZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O3S/c23-18-14(2-1-3-15(18)22(24,25)26)16-11-34-21(28-16)29-19(31)13-4-5-17(27-10-13)30-8-6-12(7-9-30)20(32)33/h1-5,10-12H,6-9H2,(H,32,33)(H,28,29,31).
What are the key properties of 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 494.47 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 15950250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).