2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid

C27H37NO2 — CID 70326679

IUPAC2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid
SMILESCc1ccc(C(CCC(C)C)N2CC[C@@H](CC(=O)O)C[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C27H37NO2/c1-19(2)5-14-25(23-10-6-20(3)7-11-23)28-16-15-22(18-27(29)30)17-26(28)24-12-8-21(4)9-13-24/h6-13,19,22,25-26H,5,14-18H2,1-4H3,(H,29,30)/t22-,25?,26+/m1/s1
InChIKeySYNBGMHWANBNCE-UAIDJVFNSA-N
MW407.60 g/mol
LogP6.71
Rot. Bonds8

About 2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid (PubChem CID 70326679) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid
PubChem CID70326679
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid
SMILESCc1ccc(C(CCC(C)C)N2CC[C@@H](CC(=O)O)C[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C27H37NO2/c1-19(2)5-14-25(23-10-6-20(3)7-11-23)28-16-15-22(18-27(29)30)17-26(28)24-12-8-21(4)9-13-24/h6-13,19,22,25-26H,5,14-18H2,1-4H3,(H,29,30)/t22-,25?,26+/m1/s1
InChIKeySYNBGMHWANBNCE-UAIDJVFNSA-N
XLogP6.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid (CID 70326679) is 2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid is Cc1ccc(C(CCC(C)C)N2CC[C@@H](CC(=O)O)C[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid?
The InChIKey is SYNBGMHWANBNCE-UAIDJVFNSA-N. The full InChI is InChI=1S/C27H37NO2/c1-19(2)5-14-25(23-10-6-20(3)7-11-23)28-16-15-22(18-27(29)30)17-26(28)24-12-8-21(4)9-13-24/h6-13,19,22,25-26H,5,14-18H2,1-4H3,(H,29,30)/t22-,25?,26+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid has a molecular weight of 407.60 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 70326679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).