(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate

C19H24F3N3O6S — CID 25371858

IUPAC(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
SMILESCCn1c(COC(=O)C[C@@](C)(O)C(F)(F)F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C19H24F3N3O6S/c1-3-25-15-5-4-13(32(28,29)24-6-8-30-9-7-24)10-14(15)23-16(25)12-31-17(26)11-18(2,27)19(20,21)22/h4-5,10,27H,3,6-9,11-12H2,1-2H3/t18-/m1/s1
InChIKeyGARQBHANEUKCAQ-GOSISDBHSA-N
MW479.48 g/mol
LogP1.82
Rot. Bonds7

About (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate

(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate (PubChem CID 25371858) has the molecular formula C19H24F3N3O6S and a molecular weight of 479.48 g/mol. Its IUPAC name is (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
PubChem CID25371858
Molecular FormulaC19H24F3N3O6S
Molecular Weight479.48 g/mol
Exact Mass479.13
IUPAC Name(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
SMILESCCn1c(COC(=O)C[C@@](C)(O)C(F)(F)F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C19H24F3N3O6S/c1-3-25-15-5-4-13(32(28,29)24-6-8-30-9-7-24)10-14(15)23-16(25)12-31-17(26)11-18(2,27)19(20,21)22/h4-5,10,27H,3,6-9,11-12H2,1-2H3/t18-/m1/s1
InChIKeyGARQBHANEUKCAQ-GOSISDBHSA-N
XLogP1.82
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 42983213
2-O-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504834
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 42029220
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 31633063
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate
CID 24531252
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 42983393
(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate
CID 55375075
(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 16566359
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 5122309
3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-pentan-3-ylpropanamide
CID 24680180

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate?
The IUPAC name of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate (CID 25371858) is (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate?
The canonical SMILES for (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate is CCn1c(COC(=O)C[C@@](C)(O)C(F)(F)F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate?
The InChIKey is GARQBHANEUKCAQ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H24F3N3O6S/c1-3-25-15-5-4-13(32(28,29)24-6-8-30-9-7-24)10-14(15)23-16(25)12-31-17(26)11-18(2,27)19(20,21)22/h4-5,10,27H,3,6-9,11-12H2,1-2H3/t18-/m1/s1.
What are the key properties of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate?
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate has a molecular weight of 479.48 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 25371858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).