5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid

C27H24N4O4 — CID 69165962

IUPAC5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(C(=O)O)nc1
InChIInChI=1S/C27H24N4O4/c1-17-2-5-21(14-24(17)30-25(32)22-8-9-23(27(34)35)29-16-22)26(33)31-12-10-20(11-13-31)19-6-3-18(15-28)4-7-19/h2-9,14,16,20H,10-13H2,1H3,(H,30,32)(H,34,35)
InChIKeyKZEBLVAYZSXQKM-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.23
Rot. Bonds5

About 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid

5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid (PubChem CID 69165962) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid
PubChem CID69165962
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(C(=O)O)nc1
InChIInChI=1S/C27H24N4O4/c1-17-2-5-21(14-24(17)30-25(32)22-8-9-23(27(34)35)29-16-22)26(33)31-12-10-20(11-13-31)19-6-3-18(15-28)4-7-19/h2-9,14,16,20H,10-13H2,1H3,(H,30,32)(H,34,35)
InChIKeyKZEBLVAYZSXQKM-UHFFFAOYSA-N
XLogP4.23
TPSA123.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid (CID 69165962) is 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is KZEBLVAYZSXQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-17-2-5-21(14-24(17)30-25(32)22-8-9-23(27(34)35)29-16-22)26(33)31-12-10-20(11-13-31)19-6-3-18(15-28)4-7-19/h2-9,14,16,20H,10-13H2,1H3,(H,30,32)(H,34,35).
What are the key properties of 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid?
5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 468.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 69165962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).