4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid

C21H20F3NO4 — CID 66560323

IUPAC4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO4/c22-21(23,24)18-12-16(19(26)27)6-7-17(18)15-8-10-25(11-9-15)20(28)29-13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,26,27)
InChIKeyKUMDVMBVJGABAA-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.92
Rot. Bonds4

About 4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid

4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid (PubChem CID 66560323) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid
PubChem CID66560323
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO4/c22-21(23,24)18-12-16(19(26)27)6-7-17(18)15-8-10-25(11-9-15)20(28)29-13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,26,27)
InChIKeyKUMDVMBVJGABAA-UHFFFAOYSA-N
XLogP4.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid (CID 66560323) is 4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid?
The InChIKey is KUMDVMBVJGABAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c22-21(23,24)18-12-16(19(26)27)6-7-17(18)15-8-10-25(11-9-15)20(28)29-13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,26,27).
What are the key properties of 4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid?
4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid has a molecular weight of 407.39 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylmethoxycarbonylpiperidin-4-yl)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 66560323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).