2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

C33H33ClN4O2 — CID 139301199

About 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (PubChem CID 139301199) has the molecular formula C33H33ClN4O2 and a molecular weight of 553.11 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
• PubChem CID: 139301199
• Molecular Formula: C33H33ClN4O2
• Molecular Weight: 553.11 g/mol
• Exact Mass: 552.23
• IUPAC Name: 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
• SMILES: Cc1ccc([C@@H](C)NCc2ccc(-c3ccc(Cl)c(C(=O)NC4CNCCC4c4ccc(C#N)cc4)c3)o2)cc1
• InChI: InChI=1S/C33H33ClN4O2/c1-21-3-7-24(8-4-21)22(2)37-19-27-12-14-32(40-27)26-11-13-30(34)29(17-26)33(39)38-31-20-36-16-15-28(31)25-9-5-23(18-35)6-10-25/h3-14,17,22,28,31,36-37H,15-16,19-20H2,1-2H3,(H,38,39)/t22-,28?,31?/m1/s1
• InChIKey: NRKHANFDMYPWBW-COEKJAFYSA-N
• XLogP: 6.51
• TPSA: 90.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.11
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (CID 139301199) is 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is Cc1ccc([C@@H](C)NCc2ccc(-c3ccc(Cl)c(C(=O)NC4CNCCC4c4ccc(C#N)cc4)c3)o2)cc1.

What is the InChIKey of 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

The InChIKey is NRKHANFDMYPWBW-COEKJAFYSA-N. The full InChI is InChI=1S/C33H33ClN4O2/c1-21-3-7-24(8-4-21)22(2)37-19-27-12-14-32(40-27)26-11-13-30(34)29(17-26)33(39)38-31-20-36-16-15-28(31)25-9-5-23(18-35)6-10-25/h3-14,17,22,28,31,36-37H,15-16,19-20H2,1-2H3,(H,38,39)/t22-,28?,31?/m1/s1.

What are the key properties of 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide has a molecular weight of 553.11 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 139301199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).