4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid

C32H28F3NO4 — CID 68772645

IUPAC4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1cc(-c2ccc(C3CCN(C(=O)O)CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C32H28F3NO4/c1-2-40-30(37)26-18-25-17-24(21-7-10-27(11-8-21)32(33,34)35)9-12-28(25)29(19-26)23-5-3-20(4-6-23)22-13-15-36(16-14-22)31(38)39/h3-12,17-19,22H,2,13-16H2,1H3,(H,38,39)
InChIKeyDVYZNBQZUJRNNS-UHFFFAOYSA-N
MW547.57 g/mol
LogP8.23
Rot. Bonds5

About 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid

4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid (PubChem CID 68772645) has the molecular formula C32H28F3NO4 and a molecular weight of 547.57 g/mol. Its IUPAC name is 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid
PubChem CID68772645
Molecular FormulaC32H28F3NO4
Molecular Weight547.57 g/mol
Exact Mass547.20
IUPAC Name4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1cc(-c2ccc(C3CCN(C(=O)O)CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C32H28F3NO4/c1-2-40-30(37)26-18-25-17-24(21-7-10-27(11-8-21)32(33,34)35)9-12-28(25)29(19-26)23-5-3-20(4-6-23)22-13-15-36(16-14-22)31(38)39/h3-12,17-19,22H,2,13-16H2,1H3,(H,38,39)
InChIKeyDVYZNBQZUJRNNS-UHFFFAOYSA-N
XLogP8.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid (CID 68772645) is 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid is CCOC(=O)c1cc(-c2ccc(C3CCN(C(=O)O)CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid?
The InChIKey is DVYZNBQZUJRNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3NO4/c1-2-40-30(37)26-18-25-17-24(21-7-10-27(11-8-21)32(33,34)35)9-12-28(25)29(19-26)23-5-3-20(4-6-23)22-13-15-36(16-14-22)31(38)39/h3-12,17-19,22H,2,13-16H2,1H3,(H,38,39).
What are the key properties of 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid?
4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 547.57 g/mol, XLogP of 8.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68772645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).