2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid

C30H28ClFN6O3 — CID 139208620

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3cnc[nH]3)c2c1
InChIInChI=1S/C30H28ClFN6O3/c31-22-6-4-21(24(32)13-22)17-41-29-3-1-2-25(36-29)19-8-10-37(11-9-19)16-28-35-26-7-5-20(30(39)40)12-27(26)38(28)15-23-14-33-18-34-23/h1-7,12-14,18-19H,8-11,15-17H2,(H,33,34)(H,39,40)
InChIKeyHFXUWEPQRLHPAI-UHFFFAOYSA-N
MW575.04 g/mol
LogP5.65
Rot. Bonds9

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 139208620) has the molecular formula C30H28ClFN6O3 and a molecular weight of 575.04 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID139208620
Molecular FormulaC30H28ClFN6O3
Molecular Weight575.04 g/mol
Exact Mass574.19
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3cnc[nH]3)c2c1
InChIInChI=1S/C30H28ClFN6O3/c31-22-6-4-21(24(32)13-22)17-41-29-3-1-2-25(36-29)19-8-10-37(11-9-19)16-28-35-26-7-5-20(30(39)40)12-27(26)38(28)15-23-14-33-18-34-23/h1-7,12-14,18-19H,8-11,15-17H2,(H,33,34)(H,39,40)
InChIKeyHFXUWEPQRLHPAI-UHFFFAOYSA-N
XLogP5.65
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.04
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid (CID 139208620) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3cnc[nH]3)c2c1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is HFXUWEPQRLHPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O3/c31-22-6-4-21(24(32)13-22)17-41-29-3-1-2-25(36-29)19-8-10-37(11-9-19)16-28-35-26-7-5-20(30(39)40)12-27(26)38(28)15-23-14-33-18-34-23/h1-7,12-14,18-19H,8-11,15-17H2,(H,33,34)(H,39,40).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 575.04 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-imidazol-5-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).