3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid

C28H27F3N2O4 — CID 42646202

IUPAC3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1(c2ccc(-c3ccccc3)cc2)CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C28H27F3N2O4/c29-28(30,31)37-24-13-11-23(12-14-24)32-26(36)33-18-4-16-27(19-33,17-15-25(34)35)22-9-7-21(8-10-22)20-5-2-1-3-6-20/h1-3,5-14H,4,15-19H2,(H,32,36)(H,34,35)
InChIKeyWFKBKGKEWUKRGP-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.68
Rot. Bonds7

About 3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid

3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid (PubChem CID 42646202) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid
PubChem CID42646202
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Name3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1(c2ccc(-c3ccccc3)cc2)CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C28H27F3N2O4/c29-28(30,31)37-24-13-11-23(12-14-24)32-26(36)33-18-4-16-27(19-33,17-15-25(34)35)22-9-7-21(8-10-22)20-5-2-1-3-6-20/h1-3,5-14H,4,15-19H2,(H,32,36)(H,34,35)
InChIKeyWFKBKGKEWUKRGP-UHFFFAOYSA-N
XLogP6.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid (CID 42646202) is 3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid is O=C(O)CCC1(c2ccc(-c3ccccc3)cc2)CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid?
The InChIKey is WFKBKGKEWUKRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c29-28(30,31)37-24-13-11-23(12-14-24)32-26(36)33-18-4-16-27(19-33,17-15-25(34)35)22-9-7-21(8-10-22)20-5-2-1-3-6-20/h1-3,5-14H,4,15-19H2,(H,32,36)(H,34,35).
What are the key properties of 3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid?
3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid has a molecular weight of 512.53 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenylphenyl)-1-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 42646202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).