N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide

C31H36F3N3O4 — CID 123761554

About N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide

N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 123761554) has the molecular formula C31H36F3N3O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 123761554
• Molecular Formula: C31H36F3N3O4
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.27
• IUPAC Name: N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: C=C(C)C(=CC(=CC)NC(=O)c1cccc(C(F)(F)F)c1)c1cnc(CC2(O)CCOCC2)c(N2CCOCC2)c1
• InChI: InChI=1S/C31H36F3N3O4/c1-4-25(36-29(38)22-6-5-7-24(16-22)31(32,33)34)18-26(21(2)3)23-17-28(37-10-14-41-15-11-37)27(35-20-23)19-30(39)8-12-40-13-9-30/h4-7,16-18,20,39H,2,8-15,19H2,1,3H3,(H,36,38)
• InChIKey: OALQFQSAEXFNOO-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide (CID 123761554) is N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide is C=C(C)C(=CC(=CC)NC(=O)c1cccc(C(F)(F)F)c1)c1cnc(CC2(O)CCOCC2)c(N2CCOCC2)c1.

What is the InChIKey of N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is OALQFQSAEXFNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O4/c1-4-25(36-29(38)22-6-5-7-24(16-22)31(32,33)34)18-26(21(2)3)23-17-28(37-10-14-41-15-11-37)27(35-20-23)19-30(39)8-12-40-13-9-30/h4-7,16-18,20,39H,2,8-15,19H2,1,3H3,(H,36,38).

What are the key properties of N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide?

N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 571.64 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123761554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).