2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide

C27H33F2N3O4S — CID 159646879

IUPAC2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide
SMILESCCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)[nH]1.O=C(O)c1ccccc1-c1cc(F)ccc1F
InChIInChI=1S/C14H25N3O2S.C13H8F2O2/c1-5-10-11(17-14(16-10)19-6-2)8-15-13(18)12(20)7-9(3)4;14-8-5-6-12(15)11(7-8)9-3-1-2-4-10(9)13(16)17/h9,12,20H,5-8H2,1-4H3,(H,15,18)(H,16,17);1-7H,(H,16,17)/t12-;/m0./s1
InChIKeyMRBJXTHCKCNAEM-YDALLXLXSA-N
MW533.64 g/mol
LogP5.66
Rot. Bonds10

About 2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide

2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide (PubChem CID 159646879) has the molecular formula C27H33F2N3O4S and a molecular weight of 533.64 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide
PubChem CID159646879
Molecular FormulaC27H33F2N3O4S
Molecular Weight533.64 g/mol
Exact Mass533.22
IUPAC Name2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide
SMILESCCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)[nH]1.O=C(O)c1ccccc1-c1cc(F)ccc1F
InChIInChI=1S/C14H25N3O2S.C13H8F2O2/c1-5-10-11(17-14(16-10)19-6-2)8-15-13(18)12(20)7-9(3)4;14-8-5-6-12(15)11(7-8)9-3-1-2-4-10(9)13(16)17/h9,12,20H,5-8H2,1-4H3,(H,15,18)(H,16,17);1-7H,(H,16,17)/t12-;/m0./s1
InChIKeyMRBJXTHCKCNAEM-YDALLXLXSA-N
XLogP5.66
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
CID 141327943
S-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate
CID 141287031
(2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
CID 152771252
2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87218888
2-(2-ethoxyphenyl)-5-fluorobenzoic acid
CID 55120835
2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87218622
4-fluoro-2-(2-methylsulfanylphenyl)benzoic acid
CID 53226362
4-fluoro-2-(2-fluorophenyl)benzoic acid
CID 46312310
2-(2-ethoxyphenyl)-4-ethylpyrimidine-5-carboxylic acid
CID 115534194
2-(2,5-difluorophenyl)-4-(methylamino)pyrimidine-5-carboxylic acid
CID 116864976
2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87218477
4-fluoro-2-[2-(hydroxymethyl)phenyl]benzoic acid
CID 53225310

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide?
The IUPAC name of 2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide (CID 159646879) is 2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide.
What is the SMILES notation for 2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide?
The canonical SMILES for 2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide is CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)[nH]1.O=C(O)c1ccccc1-c1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide?
The InChIKey is MRBJXTHCKCNAEM-YDALLXLXSA-N. The full InChI is InChI=1S/C14H25N3O2S.C13H8F2O2/c1-5-10-11(17-14(16-10)19-6-2)8-15-13(18)12(20)7-9(3)4;14-8-5-6-12(15)11(7-8)9-3-1-2-4-10(9)13(16)17/h9,12,20H,5-8H2,1-4H3,(H,15,18)(H,16,17);1-7H,(H,16,17)/t12-;/m0./s1.
What are the key properties of 2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide?
2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide has a molecular weight of 533.64 g/mol, XLogP of 5.66, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)benzoic acid;(2S)-N-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methyl]-4-methyl-2-sulfanylpentanamide is sourced from PubChem (CID 159646879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).