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

C31H32ClFN4O4 — CID 134611063

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@H]3CCOC3)c2c1
InChIInChI=1S/C31H32ClFN4O4/c32-24-6-4-23(25(33)15-24)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)17-29-34-27-7-5-22(31(38)39)14-28(27)37(29)16-20-10-13-40-18-20/h1-7,14-15,20-21H,8-13,16-19H2,(H,38,39)/t20-/m1/s1
InChIKeyCGRPMZZQTGYYOE-HXUWFJFHSA-N
MW579.07 g/mol
LogP5.92
Rot. Bonds9

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 134611063) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID134611063
Molecular FormulaC31H32ClFN4O4
Molecular Weight579.07 g/mol
Exact Mass578.21
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@H]3CCOC3)c2c1
InChIInChI=1S/C31H32ClFN4O4/c32-24-6-4-23(25(33)15-24)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)17-29-34-27-7-5-22(31(38)39)14-28(27)37(29)16-20-10-13-40-18-20/h1-7,14-15,20-21H,8-13,16-19H2,(H,38,39)/t20-/m1/s1
InChIKeyCGRPMZZQTGYYOE-HXUWFJFHSA-N
XLogP5.92
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 55.92
H-Bond Donors ≤ 51
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-[[(3R)-oxolan-3-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]benzimidazole-5-carboxylic acid (CID 134611063) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]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-[[(3R)-oxolan-3-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@H]3CCOC3)c2c1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is CGRPMZZQTGYYOE-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H32ClFN4O4/c32-24-6-4-23(25(33)15-24)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)17-29-34-27-7-5-22(31(38)39)14-28(27)37(29)16-20-10-13-40-18-20/h1-7,14-15,20-21H,8-13,16-19H2,(H,38,39)/t20-/m1/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 579.07 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 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-[[(3R)-oxolan-3-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).