N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide

C28H33F3N4O3 — CID 54335465

About N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide

N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide (PubChem CID 54335465) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide
• PubChem CID: 54335465
• Molecular Formula: C28H33F3N4O3
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.25
• IUPAC Name: N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide
• SMILES: C=C(C)n1c(=O)n(CCN2CCC(N(C(=O)CC)c3ccc(C(O)C(F)(F)F)cc3)CC2)c2ccccc21
• InChI: InChI=1S/C28H33F3N4O3/c1-4-25(36)35(21-11-9-20(10-12-21)26(37)28(29,30)31)22-13-15-32(16-14-22)17-18-33-23-7-5-6-8-24(23)34(19(2)3)27(33)38/h5-12,22,26,37H,2,4,13-18H2,1,3H3
• InChIKey: TVDXDFWFSHZZOM-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide?

The IUPAC name of N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide (CID 54335465) is N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide.

What is the SMILES notation for N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide?

The canonical SMILES for N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide is C=C(C)n1c(=O)n(CCN2CCC(N(C(=O)CC)c3ccc(C(O)C(F)(F)F)cc3)CC2)c2ccccc21.

What is the InChIKey of N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide?

The InChIKey is TVDXDFWFSHZZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-4-25(36)35(21-11-9-20(10-12-21)26(37)28(29,30)31)22-13-15-32(16-14-22)17-18-33-23-7-5-6-8-24(23)34(19(2)3)27(33)38/h5-12,22,26,37H,2,4,13-18H2,1,3H3.

What are the key properties of N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide?

N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide has a molecular weight of 530.59 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]piperidin-4-yl]-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanamide is sourced from PubChem (CID 54335465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).