1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide

C29H32ClFN6O4 — CID 135681901

About 1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide

1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide (PubChem CID 135681901) has the molecular formula C29H32ClFN6O4 and a molecular weight of 583.06 g/mol. Its IUPAC name is 1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide
• PubChem CID: 135681901
• Molecular Formula: C29H32ClFN6O4
• Molecular Weight: 583.06 g/mol
• Exact Mass: 582.22
• IUPAC Name: 1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide
• SMILES: Cc1cc(N2CCC(C(=O)NOCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
• InChI: InChI=1S/C29H32ClFN6O4/c1-17-13-21(37-10-6-18(7-11-37)28(39)36-41-12-8-31)15-23-26(17)35-27(34-23)25-22(5-9-32-29(25)40)33-16-24(38)19-3-2-4-20(30)14-19/h2-5,9,13-15,18,24,38H,6-8,10-12,16H2,1H3,(H,34,35)(H,36,39)(H2,32,33,40)
• InChIKey: LWELCYJSAYQTOX-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 135.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.06
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide?

The IUPAC name of 1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide (CID 135681901) is 1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide is Cc1cc(N2CCC(C(=O)NOCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.

What is the InChIKey of 1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide?

The InChIKey is LWELCYJSAYQTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O4/c1-17-13-21(37-10-6-18(7-11-37)28(39)36-41-12-8-31)15-23-26(17)35-27(34-23)25-22(5-9-32-29(25)40)33-16-24(38)19-3-2-4-20(30)14-19/h2-5,9,13-15,18,24,38H,6-8,10-12,16H2,1H3,(H,34,35)(H,36,39)(H2,32,33,40).

What are the key properties of 1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide?

1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide has a molecular weight of 583.06 g/mol, XLogP of 4.26, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]-N-(2-fluoroethoxy)piperidine-4-carboxamide is sourced from PubChem (CID 135681901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).