5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine

C28H25F4N3O2 — CID 70223317

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine (PubChem CID 70223317) has the molecular formula C28H25F4N3O2 and a molecular weight of 511.52 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine
• PubChem CID: 70223317
• Molecular Formula: C28H25F4N3O2
• Molecular Weight: 511.52 g/mol
• Exact Mass: 511.19
• IUPAC Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine
• SMILES: C[C@@H](Nc1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccccc1
• InChI: InChI=1S/C28H25F4N3O2/c1-18(20-5-3-2-4-6-20)35-26-10-8-22(17-34-26)23(15-19-11-13-33-14-12-19)21-7-9-24(36-27(29)30)25(16-21)37-28(31)32/h2-14,16-18,23,27-28H,15H2,1H3,(H,34,35)/t18-,23?/m1/s1
• InChIKey: NWMSPYBPILVMHK-FKSKYRLFSA-N
• XLogP: 7.23
• TPSA: 56.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.52
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine?

The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine (CID 70223317) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine.

What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine?

The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine is C[C@@H](Nc1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccccc1.

What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine?

The InChIKey is NWMSPYBPILVMHK-FKSKYRLFSA-N. The full InChI is InChI=1S/C28H25F4N3O2/c1-18(20-5-3-2-4-6-20)35-26-10-8-22(17-34-26)23(15-19-11-13-33-14-12-19)21-7-9-24(36-27(29)30)25(16-21)37-28(31)32/h2-14,16-18,23,27-28H,15H2,1H3,(H,34,35)/t18-,23?/m1/s1.

What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine?

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine has a molecular weight of 511.52 g/mol, XLogP of 7.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine is sourced from PubChem (CID 70223317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).