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

C23H20F4N4O3S — CID 15949077

IUPAC1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methyl-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cnc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H20F4N4O3S/c1-12-9-14(10-28-19(12)31-7-5-13(6-8-31)21(33)34)20(32)30-22-29-17(11-35-22)15-3-2-4-16(18(15)24)23(25,26)27/h2-4,9-11,13H,5-8H2,1H3,(H,33,34)(H,29,30,32)
InChIKeyWRIFMIMPQKPCOS-UHFFFAOYSA-N
MW508.50 g/mol
LogP5.22
Rot. Bonds5

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

1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methyl-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 15949077) has the molecular formula C23H20F4N4O3S and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methyl-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methyl-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID15949077
Molecular FormulaC23H20F4N4O3S
Molecular Weight508.50 g/mol
Exact Mass508.12
IUPAC Name1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methyl-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cnc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H20F4N4O3S/c1-12-9-14(10-28-19(12)31-7-5-13(6-8-31)21(33)34)20(32)30-22-29-17(11-35-22)15-3-2-4-16(18(15)24)23(25,26)27/h2-4,9-11,13H,5-8H2,1H3,(H,33,34)(H,29,30,32)
InChIKeyWRIFMIMPQKPCOS-UHFFFAOYSA-N
XLogP5.22
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.22
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]-3-methyl-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methyl-2-pyridinyl]piperidine-4-carboxylic acid (CID 15949077) is 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methyl-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]-3-methyl-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methyl-2-pyridinyl]piperidine-4-carboxylic acid is Cc1cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cnc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methyl-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is WRIFMIMPQKPCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O3S/c1-12-9-14(10-28-19(12)31-7-5-13(6-8-31)21(33)34)20(32)30-22-29-17(11-35-22)15-3-2-4-16(18(15)24)23(25,26)27/h2-4,9-11,13H,5-8H2,1H3,(H,33,34)(H,29,30,32).
What are the key properties of 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methyl-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methyl-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 508.50 g/mol, XLogP of 5.22, 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]-3-methyl-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 15949077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).