methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate

C38H39ClFN5O6 — CID 168678389

About methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate

methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate (PubChem CID 168678389) has the molecular formula C38H39ClFN5O6 and a molecular weight of 716.21 g/mol. Its IUPAC name is methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate
• PubChem CID: 168678389
• Molecular Formula: C38H39ClFN5O6
• Molecular Weight: 716.21 g/mol
• Exact Mass: 715.26
• IUPAC Name: methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate
• SMILES: COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCc3ccc(O)c(C(=O)OC)c3)ccc21
• InChI: InChI=1S/C38H39ClFN5O6/c1-49-17-16-45-33-10-8-26(37(47)41-21-24-6-11-34(46)29(18-24)38(48)50-2)19-32(33)42-35(45)22-44-14-12-25(13-15-44)31-4-3-5-36(43-31)51-23-27-7-9-28(39)20-30(27)40/h3-11,18-20,25,46H,12-17,21-23H2,1-2H3,(H,41,47)
• InChIKey: HGJVDYVCLUMRLV-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 128.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.21
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate?

The IUPAC name of methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate (CID 168678389) is methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate.

What is the SMILES notation for methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate?

The canonical SMILES for methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCc3ccc(O)c(C(=O)OC)c3)ccc21.

What is the InChIKey of methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate?

The InChIKey is HGJVDYVCLUMRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClFN5O6/c1-49-17-16-45-33-10-8-26(37(47)41-21-24-6-11-34(46)29(18-24)38(48)50-2)19-32(33)42-35(45)22-44-14-12-25(13-15-44)31-4-3-5-36(43-31)51-23-27-7-9-28(39)20-30(27)40/h3-11,18-20,25,46H,12-17,21-23H2,1-2H3,(H,41,47).

What are the key properties of methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate?

methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate has a molecular weight of 716.21 g/mol, XLogP of 6.25, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate is sourced from PubChem (CID 168678389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).