N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine

C39H40ClF3N4O4 — CID 170697375

About N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine

N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine (PubChem CID 170697375) has the molecular formula C39H40ClF3N4O4 and a molecular weight of 721.22 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine.

Molecular Properties

• Compound Name: N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine
• PubChem CID: 170697375
• Molecular Formula: C39H40ClF3N4O4
• Molecular Weight: 721.22 g/mol
• Exact Mass: 720.27
• IUPAC Name: N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CC6(COC6)C5)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNC1CC2(COC2)C1
• InChI: InChI=1S/C39H40ClF3N4O4/c1-48-32-12-23(6-7-24(32)17-45-26-13-37(14-26)19-50-20-37)35-34(40)29(10-11-44-35)28-4-3-5-30(33(28)39(41,42)43)31-9-8-25(36(47-31)49-2)18-46-27-15-38(16-27)21-51-22-38/h3-12,26-27,45-46H,13-22H2,1-2H3
• InChIKey: DFELLGDFZWLACD-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 86.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.22
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine?

The IUPAC name of N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine (CID 170697375) is N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine.

What is the SMILES notation for N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine?

The canonical SMILES for N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CC6(COC6)C5)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNC1CC2(COC2)C1.

What is the InChIKey of N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine?

The InChIKey is DFELLGDFZWLACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClF3N4O4/c1-48-32-12-23(6-7-24(32)17-45-26-13-37(14-26)19-50-20-37)35-34(40)29(10-11-44-35)28-4-3-5-30(33(28)39(41,42)43)31-9-8-25(36(47-31)49-2)18-46-27-15-38(16-27)21-51-22-38/h3-12,26-27,45-46H,13-22H2,1-2H3.

What are the key properties of N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine?

N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine has a molecular weight of 721.22 g/mol, XLogP of 7.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 170697375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).