2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C30H32ClFN4O4 — CID 139208665

About 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 139208665) has the molecular formula C30H32ClFN4O4 and a molecular weight of 567.06 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 139208665
• Molecular Formula: C30H32ClFN4O4
• Molecular Weight: 567.06 g/mol
• Exact Mass: 566.21
• IUPAC Name: 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C30H32ClFN4O4/c1-19-14-20(25-4-3-5-29(34-25)40-18-22-6-8-23(31)16-24(22)32)10-11-35(19)17-28-33-26-9-7-21(30(37)38)15-27(26)36(28)12-13-39-2/h3-9,15-16,19-20H,10-14,17-18H2,1-2H3,(H,37,38)/t19-,20?/m0/s1
• InChIKey: GTMWLWDYOZIYDR-XJDOXCRVSA-N
• XLogP: 5.92
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.06
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 139208665) is 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is GTMWLWDYOZIYDR-XJDOXCRVSA-N. The full InChI is InChI=1S/C30H32ClFN4O4/c1-19-14-20(25-4-3-5-29(34-25)40-18-22-6-8-23(31)16-24(22)32)10-11-35(19)17-28-33-26-9-7-21(30(37)38)15-27(26)36(28)12-13-39-2/h3-9,15-16,19-20H,10-14,17-18H2,1-2H3,(H,37,38)/t19-,20?/m0/s1.

What are the key properties of 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 567.06 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).