2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid

C27H34Cl2N2O3 — CID 69348039

IUPAC2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid
SMILESCc1ccccc1C(C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(C)c3Cl)CC2)CC1
InChIInChI=1S/C27H34Cl2N2O3/c1-18-5-3-4-6-22(18)26(27(32)33)31-15-9-20(10-16-31)17-30-13-11-21(12-14-30)34-24-8-7-23(28)19(2)25(24)29/h3-8,20-21,26H,9-17H2,1-2H3,(H,32,33)
InChIKeyNJZYMSSHKHHFOV-UHFFFAOYSA-N
MW505.49 g/mol
LogP5.99
Rot. Bonds7

About 2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid

2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid (PubChem CID 69348039) has the molecular formula C27H34Cl2N2O3 and a molecular weight of 505.49 g/mol. Its IUPAC name is 2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid
PubChem CID69348039
Molecular FormulaC27H34Cl2N2O3
Molecular Weight505.49 g/mol
Exact Mass504.19
IUPAC Name2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid
SMILESCc1ccccc1C(C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(C)c3Cl)CC2)CC1
InChIInChI=1S/C27H34Cl2N2O3/c1-18-5-3-4-6-22(18)26(27(32)33)31-15-9-20(10-16-31)17-30-13-11-21(12-14-30)34-24-8-7-23(28)19(2)25(24)29/h3-8,20-21,26H,9-17H2,1-2H3,(H,32,33)
InChIKeyNJZYMSSHKHHFOV-UHFFFAOYSA-N
XLogP5.99
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid?
The IUPAC name of 2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid (CID 69348039) is 2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid.
What is the SMILES notation for 2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid?
The canonical SMILES for 2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid is Cc1ccccc1C(C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(C)c3Cl)CC2)CC1.
What is the InChIKey of 2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid?
The InChIKey is NJZYMSSHKHHFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N2O3/c1-18-5-3-4-6-22(18)26(27(32)33)31-15-9-20(10-16-31)17-30-13-11-21(12-14-30)34-24-8-7-23(28)19(2)25(24)29/h3-8,20-21,26H,9-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid?
2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid has a molecular weight of 505.49 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid is sourced from PubChem (CID 69348039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).