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

C23H17F7N4O3S — CID 44564682

IUPAC1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C23H17F7N4O3S/c24-17-13(2-1-3-14(17)22(25,26)27)16-10-38-21(32-16)33-19(35)12-8-15(23(28,29)30)18(31-9-12)34-6-4-11(5-7-34)20(36)37/h1-3,8-11H,4-7H2,(H,36,37)(H,32,33,35)
InChIKeyCZANBKKYKYQEBP-UHFFFAOYSA-N
MW562.47 g/mol
LogP5.94
Rot. Bonds5

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

1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 44564682) has the molecular formula C23H17F7N4O3S and a molecular weight of 562.47 g/mol. Its IUPAC name is 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID44564682
Molecular FormulaC23H17F7N4O3S
Molecular Weight562.47 g/mol
Exact Mass562.09
IUPAC Name1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C23H17F7N4O3S/c24-17-13(2-1-3-14(17)22(25,26)27)16-10-38-21(32-16)33-19(35)12-8-15(23(28,29)30)18(31-9-12)34-6-4-11(5-7-34)20(36)37/h1-3,8-11H,4-7H2,(H,36,37)(H,32,33,35)
InChIKeyCZANBKKYKYQEBP-UHFFFAOYSA-N
XLogP5.94
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 55.94
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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid (CID 44564682) is 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is CZANBKKYKYQEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F7N4O3S/c24-17-13(2-1-3-14(17)22(25,26)27)16-10-38-21(32-16)33-19(35)12-8-15(23(28,29)30)18(31-9-12)34-6-4-11(5-7-34)20(36)37/h1-3,8-11H,4-7H2,(H,36,37)(H,32,33,35).
What are the key properties of 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 562.47 g/mol, XLogP of 5.94, 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-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44564682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).