N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

C32H35N5O4 — CID 76510733

About N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 76510733) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 76510733
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
• SMILES: COc1cc(Nc2nccc(N3CCCC(C(=O)NCc4ccc(-c5ccccc5)cc4)C3)n2)cc(OC)c1OC
• InChI: InChI=1S/C32H35N5O4/c1-39-27-18-26(19-28(40-2)30(27)41-3)35-32-33-16-15-29(36-32)37-17-7-10-25(21-37)31(38)34-20-22-11-13-24(14-12-22)23-8-5-4-6-9-23/h4-6,8-9,11-16,18-19,25H,7,10,17,20-21H2,1-3H3,(H,34,38)(H,33,35,36)
• InChIKey: XBWHJAYIDHYWKS-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?

The IUPAC name of N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (CID 76510733) is N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?

The canonical SMILES for N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is COc1cc(Nc2nccc(N3CCCC(C(=O)NCc4ccc(-c5ccccc5)cc4)C3)n2)cc(OC)c1OC.

What is the InChIKey of N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?

The InChIKey is XBWHJAYIDHYWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-39-27-18-26(19-28(40-2)30(27)41-3)35-32-33-16-15-29(36-32)37-17-7-10-25(21-37)31(38)34-20-22-11-13-24(14-12-22)23-8-5-4-6-9-23/h4-6,8-9,11-16,18-19,25H,7,10,17,20-21H2,1-3H3,(H,34,38)(H,33,35,36).

What are the key properties of N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?

N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 76510733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).