2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid

C33H33ClFN3O4 — CID 167451367

IUPAC2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(CN1CCC(c3cccc4c3O[C@@H](c3ccc(Cl)cc3F)C=C4)CC1)N2C[C@@H]1CCO1
InChIInChI=1S/C33H33ClFN3O4/c34-23-6-7-26(27(35)17-23)30-9-5-21-2-1-3-25(32(21)42-30)20-10-13-37(14-11-20)19-31-36-28-16-22(33(39)40)4-8-29(28)38(31)18-24-12-15-41-24/h1-9,16-17,20,24,30-31,36H,10-15,18-19H2,(H,39,40)/t24-,30+,31?/m0/s1
InChIKeyYNMJBSHFZXRCKW-XPKRSZDKSA-N
MW590.10 g/mol
LogP6.55
Rot. Bonds7

About 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid

2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 167451367) has the molecular formula C33H33ClFN3O4 and a molecular weight of 590.10 g/mol. Its IUPAC name is 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid
PubChem CID167451367
Molecular FormulaC33H33ClFN3O4
Molecular Weight590.10 g/mol
Exact Mass589.21
IUPAC Name2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(CN1CCC(c3cccc4c3O[C@@H](c3ccc(Cl)cc3F)C=C4)CC1)N2C[C@@H]1CCO1
InChIInChI=1S/C33H33ClFN3O4/c34-23-6-7-26(27(35)17-23)30-9-5-21-2-1-3-25(32(21)42-30)20-10-13-37(14-11-20)19-31-36-28-16-22(33(39)40)4-8-29(28)38(31)18-24-12-15-41-24/h1-9,16-17,20,24,30-31,36H,10-15,18-19H2,(H,39,40)/t24-,30+,31?/m0/s1
InChIKeyYNMJBSHFZXRCKW-XPKRSZDKSA-N
XLogP6.55
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.10
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid (CID 167451367) is 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)NC(CN1CCC(c3cccc4c3O[C@@H](c3ccc(Cl)cc3F)C=C4)CC1)N2C[C@@H]1CCO1.
What is the InChIKey of 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is YNMJBSHFZXRCKW-XPKRSZDKSA-N. The full InChI is InChI=1S/C33H33ClFN3O4/c34-23-6-7-26(27(35)17-23)30-9-5-21-2-1-3-25(32(21)42-30)20-10-13-37(14-11-20)19-31-36-28-16-22(33(39)40)4-8-29(28)38(31)18-24-12-15-41-24/h1-9,16-17,20,24,30-31,36H,10-15,18-19H2,(H,39,40)/t24-,30+,31?/m0/s1.
What are the key properties of 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid?
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 590.10 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 167451367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).