phenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid

C26H28F4N4O4 — CID 166187581

IUPACphenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1nccn1-c1ccc(CNC2CCCN(C(=O)Oc3ccccc3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27FN4O2.C2HF3O2/c1-18-26-12-15-29(18)23-10-9-19(16-22(23)25)17-27-20-6-5-13-28(14-11-20)24(30)31-21-7-3-2-4-8-21;3-2(4,5)1(6)7/h2-4,7-10,12,15-16,20,27H,5-6,11,13-14,17H2,1H3;(H,6,7)
InChIKeyVWEBTZAORZJUFH-UHFFFAOYSA-N
MW536.53 g/mol
LogP5.10
Rot. Bonds5

About phenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid

phenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 166187581) has the molecular formula C26H28F4N4O4 and a molecular weight of 536.53 g/mol. Its IUPAC name is phenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namephenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID166187581
Molecular FormulaC26H28F4N4O4
Molecular Weight536.53 g/mol
Exact Mass536.20
IUPAC Namephenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1nccn1-c1ccc(CNC2CCCN(C(=O)Oc3ccccc3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27FN4O2.C2HF3O2/c1-18-26-12-15-29(18)23-10-9-19(16-22(23)25)17-27-20-6-5-13-28(14-11-20)24(30)31-21-7-3-2-4-8-21;3-2(4,5)1(6)7/h2-4,7-10,12,15-16,20,27H,5-6,11,13-14,17H2,1H3;(H,6,7)
InChIKeyVWEBTZAORZJUFH-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

Analyze phenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

phenyl 4-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 166209211
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclopropanamine
CID 43282179
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-hydroxypiperidine-1-carboxamide
CID 47768178
phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 166209310
ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164001
tert-butyl 3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465820
(3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52506735
4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111958813
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119863331
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-hydroxynaphthalene-2-carboxamide
CID 60584922
phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate
CID 119040726
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119863330

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of phenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid (CID 166187581) is phenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for phenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for phenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid is Cc1nccn1-c1ccc(CNC2CCCN(C(=O)Oc3ccccc3)CC2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of phenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is VWEBTZAORZJUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2.C2HF3O2/c1-18-26-12-15-29(18)23-10-9-19(16-22(23)25)17-27-20-6-5-13-28(14-11-20)24(30)31-21-7-3-2-4-8-21;3-2(4,5)1(6)7/h2-4,7-10,12,15-16,20,27H,5-6,11,13-14,17H2,1H3;(H,6,7).
What are the key properties of phenyl 4-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid?
phenyl 4-[[3-fluoro-4-(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-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166187581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).