1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid

C28H25FN2O2S — CID 171750212

IUPAC1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2nc(-c3ccc(-c4ccc(F)cc4)cc3)c(-c3ccccc3)s2)C1
InChIInChI=1S/C28H25FN2O2S/c1-28(26(32)33)16-5-17-31(18-28)27-30-24(25(34-27)22-6-3-2-4-7-22)21-10-8-19(9-11-21)20-12-14-23(29)15-13-20/h2-4,6-15H,5,16-18H2,1H3,(H,32,33)
InChIKeyRHSOZJWBDKNGML-UHFFFAOYSA-N
MW472.59 g/mol
LogP6.97
Rot. Bonds5

About 1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid

1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 171750212) has the molecular formula C28H25FN2O2S and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid
PubChem CID171750212
Molecular FormulaC28H25FN2O2S
Molecular Weight472.59 g/mol
Exact Mass472.16
IUPAC Name1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2nc(-c3ccc(-c4ccc(F)cc4)cc3)c(-c3ccccc3)s2)C1
InChIInChI=1S/C28H25FN2O2S/c1-28(26(32)33)16-5-17-31(18-28)27-30-24(25(34-27)22-6-3-2-4-7-22)21-10-8-19(9-11-21)20-12-14-23(29)15-13-20/h2-4,6-15H,5,16-18H2,1H3,(H,32,33)
InChIKeyRHSOZJWBDKNGML-UHFFFAOYSA-N
XLogP6.97
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid (CID 171750212) is 1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(c2nc(-c3ccc(-c4ccc(F)cc4)cc3)c(-c3ccccc3)s2)C1.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is RHSOZJWBDKNGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O2S/c1-28(26(32)33)16-5-17-31(18-28)27-30-24(25(34-27)22-6-3-2-4-7-22)21-10-8-19(9-11-21)20-12-14-23(29)15-13-20/h2-4,6-15H,5,16-18H2,1H3,(H,32,33).
What are the key properties of 1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid?
1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 472.59 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 171750212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).