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

C28H36F3NO3 — CID 90027349

IUPAC2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid
SMILESCC1CCC(Oc2ccc3ccc(CCC[C@]4(CC(=O)O)CCCNC4)cc3c2C(F)(F)F)CC1
InChIInChI=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
InChIKeyJXRHUHQKXOVQRN-XTMOMDIJSA-N
MW491.59 g/mol
LogP6.98
Rot. Bonds8

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 Name2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid
PubChem CID90027349
Molecular FormulaC28H36F3NO3
Molecular Weight491.59 g/mol
Exact Mass491.26
IUPAC Name2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid
SMILESCC1CCC(Oc2ccc3ccc(CCC[C@]4(CC(=O)O)CCCNC4)cc3c2C(F)(F)F)CC1
InChIInChI=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
InChIKeyJXRHUHQKXOVQRN-XTMOMDIJSA-N
XLogP6.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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).