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

C34H33ClF3N3O4 — CID 166094909

IUPAC2-[[4-[3-(4-chloro-2-fluorophenyl)-4,4-difluoro-3-methyl-2H-chromen-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCC1(c2ccc(Cl)cc2F)COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)c2C1(F)F
InChIInChI=1S/C34H33ClF3N3O4/c1-33(25-7-6-22(35)16-26(25)36)19-45-29-4-2-3-24(31(29)34(33,37)38)20-9-12-40(13-10-20)18-30-39-27-8-5-21(32(42)43)15-28(27)41(30)17-23-11-14-44-23/h2-8,15-16,20,23H,9-14,17-19H2,1H3,(H,42,43)/t23-,33?/m0/s1
InChIKeyQKPYZTIZZOMZGJ-SBYCOZGSSA-N
MW640.10 g/mol
LogP7.14
Rot. Bonds7

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

2-[[4-[3-(4-chloro-2-fluorophenyl)-4,4-difluoro-3-methyl-2H-chromen-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166094909) has the molecular formula C34H33ClF3N3O4 and a molecular weight of 640.10 g/mol. Its IUPAC name is 2-[[4-[3-(4-chloro-2-fluorophenyl)-4,4-difluoro-3-methyl-2H-chromen-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[3-(4-chloro-2-fluorophenyl)-4,4-difluoro-3-methyl-2H-chromen-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID166094909
Molecular FormulaC34H33ClF3N3O4
Molecular Weight640.10 g/mol
Exact Mass639.21
IUPAC Name2-[[4-[3-(4-chloro-2-fluorophenyl)-4,4-difluoro-3-methyl-2H-chromen-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCC1(c2ccc(Cl)cc2F)COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)c2C1(F)F
InChIInChI=1S/C34H33ClF3N3O4/c1-33(25-7-6-22(35)16-26(25)36)19-45-29-4-2-3-24(31(29)34(33,37)38)20-9-12-40(13-10-20)18-30-39-27-8-5-21(32(42)43)15-28(27)41(30)17-23-11-14-44-23/h2-8,15-16,20,23H,9-14,17-19H2,1H3,(H,42,43)/t23-,33?/m0/s1
InChIKeyQKPYZTIZZOMZGJ-SBYCOZGSSA-N
XLogP7.14
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.10
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[2-[[4-[3-(4-chloro-2-fluorophenyl)-3-methyl-2H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol
CID 170279553
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171360912
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175517335
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 170279583
2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzoxazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166094988
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-1-benzofuran-7-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175517449
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid
CID 146609169
2-[[4-[4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 174239304
2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167451338
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170090906
2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane
CID 178060377
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic acid
CID 174191294

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4-chloro-2-fluorophenyl)-4,4-difluoro-3-methyl-2H-chromen-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[3-(4-chloro-2-fluorophenyl)-4,4-difluoro-3-methyl-2H-chromen-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166094909) is 2-[[4-[3-(4-chloro-2-fluorophenyl)-4,4-difluoro-3-methyl-2H-chromen-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[3-(4-chloro-2-fluorophenyl)-4,4-difluoro-3-methyl-2H-chromen-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[3-(4-chloro-2-fluorophenyl)-4,4-difluoro-3-methyl-2H-chromen-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CC1(c2ccc(Cl)cc2F)COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)c2C1(F)F.
What is the InChIKey of 2-[[4-[3-(4-chloro-2-fluorophenyl)-4,4-difluoro-3-methyl-2H-chromen-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is QKPYZTIZZOMZGJ-SBYCOZGSSA-N. The full InChI is InChI=1S/C34H33ClF3N3O4/c1-33(25-7-6-22(35)16-26(25)36)19-45-29-4-2-3-24(31(29)34(33,37)38)20-9-12-40(13-10-20)18-30-39-27-8-5-21(32(42)43)15-28(27)41(30)17-23-11-14-44-23/h2-8,15-16,20,23H,9-14,17-19H2,1H3,(H,42,43)/t23-,33?/m0/s1.
What are the key properties of 2-[[4-[3-(4-chloro-2-fluorophenyl)-4,4-difluoro-3-methyl-2H-chromen-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[3-(4-chloro-2-fluorophenyl)-4,4-difluoro-3-methyl-2H-chromen-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 640.10 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4-chloro-2-fluorophenyl)-4,4-difluoro-3-methyl-2H-chromen-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166094909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).