2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid

C31H31ClF2N4O4 — CID 164601608

IUPAC2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(Oc4ccnc(COc5ccc(Cl)cc5F)c4)CC3)n(CC3(CF)CC3)c2c1
InChIInChI=1S/C31H31ClF2N4O4/c32-21-2-4-28(25(34)14-21)41-17-22-15-24(5-10-35-22)42-23-6-11-37(12-7-23)16-29-36-26-3-1-20(30(39)40)13-27(26)38(29)19-31(18-33)8-9-31/h1-5,10,13-15,23H,6-9,11-12,16-19H2,(H,39,40)
InChIKeyQULFONIXZQTSDG-UHFFFAOYSA-N
MW597.06 g/mol
LogP6.29
Rot. Bonds11

About 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164601608) has the molecular formula C31H31ClF2N4O4 and a molecular weight of 597.06 g/mol. Its IUPAC name is 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID164601608
Molecular FormulaC31H31ClF2N4O4
Molecular Weight597.06 g/mol
Exact Mass596.20
IUPAC Name2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(Oc4ccnc(COc5ccc(Cl)cc5F)c4)CC3)n(CC3(CF)CC3)c2c1
InChIInChI=1S/C31H31ClF2N4O4/c32-21-2-4-28(25(34)14-21)41-17-22-15-24(5-10-35-22)42-23-6-11-37(12-7-23)16-29-36-26-3-1-20(30(39)40)13-27(26)38(29)19-31(18-33)8-9-31/h1-5,10,13-15,23H,6-9,11-12,16-19H2,(H,39,40)
InChIKeyQULFONIXZQTSDG-UHFFFAOYSA-N
XLogP6.29
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.06
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166113977
2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601669
2-[[4-[[3-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 170938265
2-[[4-[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164602221
2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167417142
2-[[4-[[2-[[2-(difluoromethyl)-4-fluorophenoxy]methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 164601445
2-[[4-[[2-[(2-chloro-4-cyanophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 164602207
(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid
CID 170938213
2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 164601977
3-(aminomethyl)-2-[[4-[2-[(2,4,5-trifluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601511
methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 170752281
methyl 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522717

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (CID 164601608) is 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Oc4ccnc(COc5ccc(Cl)cc5F)c4)CC3)n(CC3(CF)CC3)c2c1.
What is the InChIKey of 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is QULFONIXZQTSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N4O4/c32-21-2-4-28(25(34)14-21)41-17-22-15-24(5-10-35-22)42-23-6-11-37(12-7-23)16-29-36-26-3-1-20(30(39)40)13-27(26)38(29)19-31(18-33)8-9-31/h1-5,10,13-15,23H,6-9,11-12,16-19H2,(H,39,40).
What are the key properties of 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 597.06 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).