5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide

C31H39N5O2 — CID 42756268

About 5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide

5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42756268) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 42756268
• Molecular Formula: C31H39N5O2
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.31
• IUPAC Name: 5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(N2CCCCC2)c(C(=O)NCc2cccnc2)c1
• InChI: InChI=1S/C31H39N5O2/c1-21(2)25-11-8-12-26(22(3)4)29(25)35-31(38)34-24-13-14-28(36-16-6-5-7-17-36)27(18-24)30(37)33-20-23-10-9-15-32-19-23/h8-15,18-19,21-22H,5-7,16-17,20H2,1-4H3,(H,33,37)(H2,34,35,38)
• InChIKey: ZJGBQSOQOZRWAV-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide (CID 42756268) is 5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(N2CCCCC2)c(C(=O)NCc2cccnc2)c1.

What is the InChIKey of 5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is ZJGBQSOQOZRWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-21(2)25-11-8-12-26(22(3)4)29(25)35-31(38)34-24-13-14-28(36-16-6-5-7-17-36)27(18-24)30(37)33-20-23-10-9-15-32-19-23/h8-15,18-19,21-22H,5-7,16-17,20H2,1-4H3,(H,33,37)(H2,34,35,38).

What are the key properties of 5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?

5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 513.69 g/mol, XLogP of 6.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42756268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).