phenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid

C26H28F4N4O4 — CID 166209211

IUPACphenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1nccn1-c1ccc(F)cc1CNC1CCCN(C(=O)Oc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27FN4O2.C2HF3O2/c1-18-26-12-15-29(18)23-10-9-20(25)16-19(23)17-27-21-6-5-13-28(14-11-21)24(30)31-22-7-3-2-4-8-22;3-2(4,5)1(6)7/h2-4,7-10,12,15-16,21,27H,5-6,11,13-14,17H2,1H3;(H,6,7)
InChIKeyVRDNZQPIYATCAW-UHFFFAOYSA-N
MW536.53 g/mol
LogP5.10
Rot. Bonds5

About phenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid

phenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 166209211) has the molecular formula C26H28F4N4O4 and a molecular weight of 536.53 g/mol. Its IUPAC name is phenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namephenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID166209211
Molecular FormulaC26H28F4N4O4
Molecular Weight536.53 g/mol
Exact Mass536.20
IUPAC Namephenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1nccn1-c1ccc(F)cc1CNC1CCCN(C(=O)Oc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27FN4O2.C2HF3O2/c1-18-26-12-15-29(18)23-10-9-20(25)16-19(23)17-27-21-6-5-13-28(14-11-21)24(30)31-22-7-3-2-4-8-22;3-2(4,5)1(6)7/h2-4,7-10,12,15-16,21,27H,5-6,11,13-14,17H2,1H3;(H,6,7)
InChIKeyVRDNZQPIYATCAW-UHFFFAOYSA-N
XLogP5.10
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of phenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid (CID 166209211) is phenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for phenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for phenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid is Cc1nccn1-c1ccc(F)cc1CNC1CCCN(C(=O)Oc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of phenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is VRDNZQPIYATCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2.C2HF3O2/c1-18-26-12-15-29(18)23-10-9-20(25)16-19(23)17-27-21-6-5-13-28(14-11-21)24(30)31-22-7-3-2-4-8-22;3-2(4,5)1(6)7/h2-4,7-10,12,15-16,21,27H,5-6,11,13-14,17H2,1H3;(H,6,7).
What are the key properties of phenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid?
phenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 536.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166209211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).