2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide

C26H29F2N3O5S — CID 98182587

IUPAC2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@@H]1CCCO1)C(=O)c1ccccc1F
InChIInChI=1S/C26H29F2N3O5S/c1-35-14-12-30(25(32)22-9-3-5-11-24(22)28)16-20-15-29-26(31(20)17-21-8-6-13-36-21)37(33,34)18-19-7-2-4-10-23(19)27/h2-5,7,9-11,15,21H,6,8,12-14,16-18H2,1H3/t21-/m0/s1
InChIKeyOFKKRVQCUUILKU-NRFANRHFSA-N
MW533.60 g/mol
LogP3.60
Rot. Bonds11

About 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide

2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide (PubChem CID 98182587) has the molecular formula C26H29F2N3O5S and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
PubChem CID98182587
Molecular FormulaC26H29F2N3O5S
Molecular Weight533.60 g/mol
Exact Mass533.18
IUPAC Name2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@@H]1CCCO1)C(=O)c1ccccc1F
InChIInChI=1S/C26H29F2N3O5S/c1-35-14-12-30(25(32)22-9-3-5-11-24(22)28)16-20-15-29-26(31(20)17-21-8-6-13-36-21)37(33,34)18-19-7-2-4-10-23(19)27/h2-5,7,9-11,15,21H,6,8,12-14,16-18H2,1H3/t21-/m0/s1
InChIKeyOFKKRVQCUUILKU-NRFANRHFSA-N
XLogP3.60
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98182598
3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182592
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98432697
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide
CID 42824466
N-ethyl-4-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]benzamide
CID 93146723
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-methylpropanamide
CID 93146782
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93146776
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 98182660
1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea
CID 93147298
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide
CID 93146790
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 42824465
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98237808

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide (CID 98182587) is 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide is COCCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@@H]1CCCO1)C(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is OFKKRVQCUUILKU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29F2N3O5S/c1-35-14-12-30(25(32)22-9-3-5-11-24(22)28)16-20-15-29-26(31(20)17-21-8-6-13-36-21)37(33,34)18-19-7-2-4-10-23(19)27/h2-5,7,9-11,15,21H,6,8,12-14,16-18H2,1H3/t21-/m0/s1.
What are the key properties of 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide?
2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 533.60 g/mol, XLogP of 3.60, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 98182587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).