2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid

C28H36F3NO3 — CID 90027349

About 2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid

2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid (PubChem CID 90027349) has the molecular formula C28H36F3NO3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid
• PubChem CID: 90027349
• Molecular Formula: C28H36F3NO3
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.26
• IUPAC Name: 2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid
• SMILES: CC1CCC(Oc2ccc3ccc(CCC[C@]4(CC(=O)O)CCCNC4)cc3c2C(F)(F)F)CC1
• InChI: InChI=1S/C28H36F3NO3/c1-19-5-10-22(11-6-19)35-24-12-9-21-8-7-20(16-23(21)26(24)28(29,30)31)4-2-13-27(17-25(33)34)14-3-15-32-18-27/h7-9,12,16,19,22,32H,2-6,10-11,13-15,17-18H2,1H3,(H,33,34)/t19?,22?,27-/m1/s1
• InChIKey: JXRHUHQKXOVQRN-XTMOMDIJSA-N
• XLogP: 6.98
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid (CID 90027349) is 2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid is CC1CCC(Oc2ccc3ccc(CCC[C@]4(CC(=O)O)CCCNC4)cc3c2C(F)(F)F)CC1.

What is the InChIKey of 2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid?

The InChIKey is JXRHUHQKXOVQRN-XTMOMDIJSA-N. The full InChI is InChI=1S/C28H36F3NO3/c1-19-5-10-22(11-6-19)35-24-12-9-21-8-7-20(16-23(21)26(24)28(29,30)31)4-2-13-27(17-25(33)34)14-3-15-32-18-27/h7-9,12,16,19,22,32H,2-6,10-11,13-15,17-18H2,1H3,(H,33,34)/t19?,22?,27-/m1/s1.

What are the key properties of 2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid?

2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid has a molecular weight of 491.59 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 90027349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).