N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)

C39H39F9N6O7 — CID 155060219

About N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)

N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155060219) has the molecular formula C39H39F9N6O7 and a molecular weight of 874.76 g/mol. Its IUPAC name is N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155060219
• Molecular Formula: C39H39F9N6O7
• Molecular Weight: 874.76 g/mol
• Exact Mass: 874.27
• IUPAC Name: N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCc2ccc(CN3CCNCC3)cc2)c(N2CCOCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H37F3N6O3.2C2HF3O2/c1-24-31(19-30(21-40-24)42-33(45)27-3-2-4-29(17-27)35(36,37)38)28-18-32(44-13-15-46-16-14-44)34(41-20-28)47-23-26-7-5-25(6-8-26)22-43-11-9-39-10-12-43;2*3-2(4,5)1(6)7/h2-8,17-21,39H,9-16,22-23H2,1H3,(H,42,45);2*(H,6,7)
• InChIKey: PVFOPFASBUASJB-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 166.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.76
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid) (CID 155060219) is N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid) is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCc2ccc(CN3CCNCC3)cc2)c(N2CCOCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PVFOPFASBUASJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O3.2C2HF3O2/c1-24-31(19-30(21-40-24)42-33(45)27-3-2-4-29(17-27)35(36,37)38)28-18-32(44-13-15-46-16-14-44)34(41-20-28)47-23-26-7-5-25(6-8-26)22-43-11-9-39-10-12-43;2*3-2(4,5)1(6)7/h2-8,17-21,39H,9-16,22-23H2,1H3,(H,42,45);2*(H,6,7).

What are the key properties of N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 874.76 g/mol, XLogP of 6.81, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-methyl-5-[5-morpholin-4-yl-6-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155060219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).