1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid

C34H31ClN2O5 — CID 169422747

IUPAC1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid
SMILESO=C(Cc1ccc(OCc2ccccc2)cc1)NC1(C(=O)O)CCN(C(=O)c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C34H31ClN2O5/c35-29-8-4-7-28(22-29)26-11-13-27(14-12-26)32(39)37-19-17-34(18-20-37,33(40)41)36-31(38)21-24-9-15-30(16-10-24)42-23-25-5-2-1-3-6-25/h1-16,22H,17-21,23H2,(H,36,38)(H,40,41)
InChIKeyGRMOWKNKIVEDRP-UHFFFAOYSA-N
MW583.08 g/mol
LogP6.00
Rot. Bonds9

About 1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid

1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid (PubChem CID 169422747) has the molecular formula C34H31ClN2O5 and a molecular weight of 583.08 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid
PubChem CID169422747
Molecular FormulaC34H31ClN2O5
Molecular Weight583.08 g/mol
Exact Mass582.19
IUPAC Name1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid
SMILESO=C(Cc1ccc(OCc2ccccc2)cc1)NC1(C(=O)O)CCN(C(=O)c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C34H31ClN2O5/c35-29-8-4-7-28(22-29)26-11-13-27(14-12-26)32(39)37-19-17-34(18-20-37,33(40)41)36-31(38)21-24-9-15-30(16-10-24)42-23-25-5-2-1-3-6-25/h1-16,22H,17-21,23H2,(H,36,38)(H,40,41)
InChIKeyGRMOWKNKIVEDRP-UHFFFAOYSA-N
XLogP6.00
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.08
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid (CID 169422747) is 1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid is O=C(Cc1ccc(OCc2ccccc2)cc1)NC1(C(=O)O)CCN(C(=O)c2ccc(-c3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid?
The InChIKey is GRMOWKNKIVEDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN2O5/c35-29-8-4-7-28(22-29)26-11-13-27(14-12-26)32(39)37-19-17-34(18-20-37,33(40)41)36-31(38)21-24-9-15-30(16-10-24)42-23-25-5-2-1-3-6-25/h1-16,22H,17-21,23H2,(H,36,38)(H,40,41).
What are the key properties of 1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid?
1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid has a molecular weight of 583.08 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)benzoyl]-4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]piperidine-4-carboxylic acid is sourced from PubChem (CID 169422747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).