N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide

C24H24F2N4O — CID 94072599

About N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide

N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 94072599) has the molecular formula C24H24F2N4O and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide
• PubChem CID: 94072599
• Molecular Formula: C24H24F2N4O
• Molecular Weight: 422.48 g/mol
• Exact Mass: 422.19
• IUPAC Name: N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide
• SMILES: CC[C@@H](C)c1ccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc(F)c(F)c2)cc1
• InChI: InChI=1S/C24H24F2N4O/c1-3-16(2)18-4-7-20(8-5-18)29-24(28-15-17-10-12-27-13-11-17)30-23(31)19-6-9-21(25)22(26)14-19/h4-14,16H,3,15H2,1-2H3,(H2,28,29,30,31)/t16-/m1/s1
• InChIKey: HHSAOIRSKGVDEA-MRXNPFEDSA-N
• XLogP: 5.27
• TPSA: 66.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.48
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide?

The IUPAC name of N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide (CID 94072599) is N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide.

What is the SMILES notation for N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide?

The canonical SMILES for N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide is CC[C@@H](C)c1ccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc(F)c(F)c2)cc1.

What is the InChIKey of N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide?

The InChIKey is HHSAOIRSKGVDEA-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24F2N4O/c1-3-16(2)18-4-7-20(8-5-18)29-24(28-15-17-10-12-27-13-11-17)30-23(31)19-6-9-21(25)22(26)14-19/h4-14,16H,3,15H2,1-2H3,(H2,28,29,30,31)/t16-/m1/s1.

What are the key properties of N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide?

N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 422.48 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 94072599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).