1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

C38H41F3N6O3 — CID 123236597

About 1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 123236597) has the molecular formula C38H41F3N6O3 and a molecular weight of 686.78 g/mol. Its IUPAC name is 1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
• PubChem CID: 123236597
• Molecular Formula: C38H41F3N6O3
• Molecular Weight: 686.78 g/mol
• Exact Mass: 686.32
• IUPAC Name: 1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
• SMILES: O=C(NCCN1CCOCC1)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C38H41F3N6O3/c39-38(40,41)30-9-4-6-27(22-30)26-44-31-12-13-42-35(24-31)33-25-32(47-15-2-1-3-16-47)10-11-34(33)45-37(49)29-8-5-7-28(23-29)36(48)43-14-17-46-18-20-50-21-19-46/h4-13,22-25H,1-3,14-21,26H2,(H,42,44)(H,43,48)(H,45,49)
• InChIKey: XCILQJFCIVZZNB-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.78
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (CID 123236597) is 1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is O=C(NCCN1CCOCC1)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of 1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?

The InChIKey is XCILQJFCIVZZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N6O3/c39-38(40,41)30-9-4-6-27(22-30)26-44-31-12-13-42-35(24-31)33-25-32(47-15-2-1-3-16-47)10-11-34(33)45-37(49)29-8-5-7-28(23-29)36(48)43-14-17-46-18-20-50-21-19-46/h4-13,22-25H,1-3,14-21,26H2,(H,42,44)(H,43,48)(H,45,49).

What are the key properties of 1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?

1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 686.78 g/mol, XLogP of 6.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 123236597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).