N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide

C54H46F8N12O12S3 — CID 161226301

IUPACN-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CC(O)C(F)C2)c2nc[nH]c2c1.O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CC(O)C2)c2nc[nH]c2c1.O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCC(O)C(F)C2)c2nc[nH]c2c1
InChIInChI=1S/C19H17F3N4O4S.C18H15F3N4O4S.C17H14F2N4O4S/c20-12-2-1-11(7-13(12)21)25-19(28)10-5-15-18(24-9-23-15)17(6-10)31(29,30)26-4-3-16(27)14(22)8-26;19-11-2-1-10(5-12(11)20)24-18(27)9-3-14-17(23-8-22-14)16(4-9)30(28,29)25-6-13(21)15(26)7-25;18-12-2-1-10(5-13(12)19)22-17(25)9-3-14-16(21-8-20-14)15(4-9)28(26,27)23-6-11(24)7-23/h1-2,5-7,9,14,16,27H,3-4,8H2,(H,23,24)(H,25,28);1-5,8,13,15,26H,6-7H2,(H,22,23)(H,24,27);1-5,8,11,24H,6-7H2,(H,20,21)(H,22,25)
InChIKeyUYEBAMCEEOKALS-UHFFFAOYSA-N
MW1303.22 g/mol
LogP5.44
Rot. Bonds12

About N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide

N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide (PubChem CID 161226301) has the molecular formula C54H46F8N12O12S3 and a molecular weight of 1303.22 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide
PubChem CID161226301
Molecular FormulaC54H46F8N12O12S3
Molecular Weight1303.22 g/mol
Exact Mass1302.24
IUPAC NameN-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CC(O)C(F)C2)c2nc[nH]c2c1.O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CC(O)C2)c2nc[nH]c2c1.O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCC(O)C(F)C2)c2nc[nH]c2c1
InChIInChI=1S/C19H17F3N4O4S.C18H15F3N4O4S.C17H14F2N4O4S/c20-12-2-1-11(7-13(12)21)25-19(28)10-5-15-18(24-9-23-15)17(6-10)31(29,30)26-4-3-16(27)14(22)8-26;19-11-2-1-10(5-12(11)20)24-18(27)9-3-14-17(23-8-22-14)16(4-9)30(28,29)25-6-13(21)15(26)7-25;18-12-2-1-10(5-13(12)19)22-17(25)9-3-14-16(21-8-20-14)15(4-9)28(26,27)23-6-11(24)7-23/h1-2,5-7,9,14,16,27H,3-4,8H2,(H,23,24)(H,25,28);1-5,8,13,15,26H,6-7H2,(H,22,23)(H,24,27);1-5,8,11,24H,6-7H2,(H,20,21)(H,22,25)
InChIKeyUYEBAMCEEOKALS-UHFFFAOYSA-N
XLogP5.44
TPSA346.17 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001303.22
LogP ≤ 55.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

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N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide
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N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide
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N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide
CID 118230052
N-(3-chloro-4,5-difluorophenyl)-4-fluoro-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide;4-fluoro-3-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide;4-fluoro-3-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167652341
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
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3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
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N-(3,4-difluorophenyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
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3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
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N-(3,4-difluorophenyl)-5-(3-hydroxyazetidin-1-yl)sulfonyl-1H-indole-7-carboxamide
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N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide (CID 161226301) is N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CC(O)C(F)C2)c2nc[nH]c2c1.O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CC(O)C2)c2nc[nH]c2c1.O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCC(O)C(F)C2)c2nc[nH]c2c1.
What is the InChIKey of N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide?
The InChIKey is UYEBAMCEEOKALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S.C18H15F3N4O4S.C17H14F2N4O4S/c20-12-2-1-11(7-13(12)21)25-19(28)10-5-15-18(24-9-23-15)17(6-10)31(29,30)26-4-3-16(27)14(22)8-26;19-11-2-1-10(5-12(11)20)24-18(27)9-3-14-17(23-8-22-14)16(4-9)30(28,29)25-6-13(21)15(26)7-25;18-12-2-1-10(5-13(12)19)22-17(25)9-3-14-16(21-8-20-14)15(4-9)28(26,27)23-6-11(24)7-23/h1-2,5-7,9,14,16,27H,3-4,8H2,(H,23,24)(H,25,28);1-5,8,13,15,26H,6-7H2,(H,22,23)(H,24,27);1-5,8,11,24H,6-7H2,(H,20,21)(H,22,25).
What are the key properties of N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide?
N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide has a molecular weight of 1303.22 g/mol, XLogP of 5.44, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide;N-(3,4-difluorophenyl)-7-(3-hydroxyazetidin-1-yl)sulfonyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 161226301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).