4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile

C41H39F3N4O4 — CID 143819711

About 4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile

4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 143819711) has the molecular formula C41H39F3N4O4 and a molecular weight of 708.78 g/mol. Its IUPAC name is 4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 143819711
• Molecular Formula: C41H39F3N4O4
• Molecular Weight: 708.78 g/mol
• Exact Mass: 708.29
• IUPAC Name: 4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile
• SMILES: C=C(Nc1ccc(C#N)c(C(F)(F)F)c1)C(O)(Cc1cccc(-c2ccc(C(=O)N3CCOCC3)cc2)c1)C1CCN(C(=O)c2ccccc2)CC1
• InChI: InChI=1S/C41H39F3N4O4/c1-28(46-36-15-14-34(27-45)37(25-36)41(42,43)44)40(51,35-16-18-47(19-17-35)38(49)31-7-3-2-4-8-31)26-29-6-5-9-33(24-29)30-10-12-32(13-11-30)39(50)48-20-22-52-23-21-48/h2-15,24-25,35,46,51H,1,16-23,26H2
• InChIKey: GSMBWXIUTUUEQX-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 105.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.78
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 143819711) is 4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile is C=C(Nc1ccc(C#N)c(C(F)(F)F)c1)C(O)(Cc1cccc(-c2ccc(C(=O)N3CCOCC3)cc2)c1)C1CCN(C(=O)c2ccccc2)CC1.

What is the InChIKey of 4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile?

The InChIKey is GSMBWXIUTUUEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F3N4O4/c1-28(46-36-15-14-34(27-45)37(25-36)41(42,43)44)40(51,35-16-18-47(19-17-35)38(49)31-7-3-2-4-8-31)26-29-6-5-9-33(24-29)30-10-12-32(13-11-30)39(50)48-20-22-52-23-21-48/h2-15,24-25,35,46,51H,1,16-23,26H2.

What are the key properties of 4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile?

4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 708.78 g/mol, XLogP of 7.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143819711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).