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

C23H20F4N4O4S — CID 44564720

IUPAC1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methoxy-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cnc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H20F4N4O4S/c1-35-17-9-13(10-28-19(17)31-7-5-12(6-8-31)21(33)34)20(32)30-22-29-16(11-36-22)14-3-2-4-15(18(14)24)23(25,26)27/h2-4,9-12H,5-8H2,1H3,(H,33,34)(H,29,30,32)
InChIKeyURXNVLWKITVWBV-UHFFFAOYSA-N
MW524.50 g/mol
LogP4.92
Rot. Bonds6

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

1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methoxy-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 44564720) has the molecular formula C23H20F4N4O4S and a molecular weight of 524.50 g/mol. Its IUPAC name is 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methoxy-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methoxy-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID44564720
Molecular FormulaC23H20F4N4O4S
Molecular Weight524.50 g/mol
Exact Mass524.11
IUPAC Name1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methoxy-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cnc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H20F4N4O4S/c1-35-17-9-13(10-28-19(17)31-7-5-12(6-8-31)21(33)34)20(32)30-22-29-16(11-36-22)14-3-2-4-15(18(14)24)23(25,26)27/h2-4,9-12H,5-8H2,1H3,(H,33,34)(H,29,30,32)
InChIKeyURXNVLWKITVWBV-UHFFFAOYSA-N
XLogP4.92
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methoxy-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-methoxy-2-pyridinyl]piperidine-4-carboxylic acid (CID 44564720) is 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methoxy-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-methoxy-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-methoxy-2-pyridinyl]piperidine-4-carboxylic acid is COc1cc(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-methoxy-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is URXNVLWKITVWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O4S/c1-35-17-9-13(10-28-19(17)31-7-5-12(6-8-31)21(33)34)20(32)30-22-29-16(11-36-22)14-3-2-4-15(18(14)24)23(25,26)27/h2-4,9-12H,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-methoxy-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-methoxy-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 524.50 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxy-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44564720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).