4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide

C31H35ClF3N5O3 — CID 90045067

About 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide

4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 90045067) has the molecular formula C31H35ClF3N5O3 and a molecular weight of 618.10 g/mol. Its IUPAC name is 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide
• PubChem CID: 90045067
• Molecular Formula: C31H35ClF3N5O3
• Molecular Weight: 618.10 g/mol
• Exact Mass: 617.24
• IUPAC Name: 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide
• SMILES: C=CC(=O)N1CCC(n2c(NC(=O)c3ccc(Cl)cc3)nc3cc(CN(C(=O)C(F)(F)F)C(C)C(C)(C)C)ccc32)CC1
• InChI: InChI=1S/C31H35ClF3N5O3/c1-6-26(41)38-15-13-23(14-16-38)40-25-12-7-20(18-39(19(2)30(3,4)5)28(43)31(33,34)35)17-24(25)36-29(40)37-27(42)21-8-10-22(32)11-9-21/h6-12,17,19,23H,1,13-16,18H2,2-5H3,(H,36,37,42)
• InChIKey: YEYYZXOKXFEYBZ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.10
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide (CID 90045067) is 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide is C=CC(=O)N1CCC(n2c(NC(=O)c3ccc(Cl)cc3)nc3cc(CN(C(=O)C(F)(F)F)C(C)C(C)(C)C)ccc32)CC1.

What is the InChIKey of 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide?

The InChIKey is YEYYZXOKXFEYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N5O3/c1-6-26(41)38-15-13-23(14-16-38)40-25-12-7-20(18-39(19(2)30(3,4)5)28(43)31(33,34)35)17-24(25)36-29(40)37-27(42)21-8-10-22(32)11-9-21/h6-12,17,19,23H,1,13-16,18H2,2-5H3,(H,36,37,42).

What are the key properties of 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide?

4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 618.10 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 90045067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).