4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)

C19H21F6N3O5 — CID 154886331

IUPAC4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2ncc(CN3CCCOCC3)[nH]2)cc1
InChIInChI=1S/C15H19N3O.2C2HF3O2/c1-2-5-13(6-3-1)15-16-11-14(17-15)12-18-7-4-9-19-10-8-18;2*3-2(4,5)1(6)7/h1-3,5-6,11H,4,7-10,12H2,(H,16,17);2*(H,6,7)
InChIKeySAAFCLAFHAPTSM-UHFFFAOYSA-N
MW485.38 g/mol
LogP3.57
Rot. Bonds3

About 4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)

4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154886331) has the molecular formula C19H21F6N3O5 and a molecular weight of 485.38 g/mol. Its IUPAC name is 4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
PubChem CID154886331
Molecular FormulaC19H21F6N3O5
Molecular Weight485.38 g/mol
Exact Mass485.14
IUPAC Name4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2ncc(CN3CCCOCC3)[nH]2)cc1
InChIInChI=1S/C15H19N3O.2C2HF3O2/c1-2-5-13(6-3-1)15-16-11-14(17-15)12-18-7-4-9-19-10-8-18;2*3-2(4,5)1(6)7/h1-3,5-6,11H,4,7-10,12H2,(H,16,17);2*(H,6,7)
InChIKeySAAFCLAFHAPTSM-UHFFFAOYSA-N
XLogP3.57
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 154891600
5-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154924744
2-[2-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]ethoxy]ethanol
CID 29022137
(2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 44607479
2-(4-benzylpiperidin-1-yl)-1-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 142710185
4-fluoro-2-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]pyrimidine
CID 10149949
5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid
CID 117191656
2-morpholin-4-yl-N-[(2-phenyl-1H-imidazol-5-yl)methyl]pyridin-3-amine
CID 86780943
[3-methyl-1-[(2-phenyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120781260
4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
CID 44526514
[3-methyl-1-[(2-phenyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120781259
4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid
CID 63884770

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) (CID 154886331) is 4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2ncc(CN3CCCOCC3)[nH]2)cc1.
What is the InChIKey of 4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SAAFCLAFHAPTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O.2C2HF3O2/c1-2-5-13(6-3-1)15-16-11-14(17-15)12-18-7-4-9-19-10-8-18;2*3-2(4,5)1(6)7/h1-3,5-6,11H,4,7-10,12H2,(H,16,17);2*(H,6,7).
What are the key properties of 4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)?
4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 485.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154886331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).