6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid

C28H31N3O3 — CID 59318142

IUPAC6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)c1cccc(NC(=O)c2ccc(C3CCN(c4ccc(C(=O)O)cn4)CC3)cc2)c1
InChIInChI=1S/C28H31N3O3/c1-28(2,3)23-5-4-6-24(17-23)30-26(32)21-9-7-19(8-10-21)20-13-15-31(16-14-20)25-12-11-22(18-29-25)27(33)34/h4-12,17-18,20H,13-16H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyMBAQUQYPCIDNOH-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.71
Rot. Bonds5

About 6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid

6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 59318142) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID59318142
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)c1cccc(NC(=O)c2ccc(C3CCN(c4ccc(C(=O)O)cn4)CC3)cc2)c1
InChIInChI=1S/C28H31N3O3/c1-28(2,3)23-5-4-6-24(17-23)30-26(32)21-9-7-19(8-10-21)20-13-15-31(16-14-20)25-12-11-22(18-29-25)27(33)34/h4-12,17-18,20H,13-16H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyMBAQUQYPCIDNOH-UHFFFAOYSA-N
XLogP5.71
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid (CID 59318142) is 6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid is CC(C)(C)c1cccc(NC(=O)c2ccc(C3CCN(c4ccc(C(=O)O)cn4)CC3)cc2)c1.
What is the InChIKey of 6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is MBAQUQYPCIDNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-28(2,3)23-5-4-6-24(17-23)30-26(32)21-9-7-19(8-10-21)20-13-15-31(16-14-20)25-12-11-22(18-29-25)27(33)34/h4-12,17-18,20H,13-16H2,1-3H3,(H,30,32)(H,33,34).
What are the key properties of 6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid?
6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 457.57 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59318142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).