tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane

C29H38F6N4O2 — CID 159737493

IUPACtert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane
SMILESCC(C)(C)OC(=O)N1CCCN(c2cccc(C(F)(F)F)c2)CC1.FC(F)(F)c1cccc(N2CCCNCC2)c1
InChIInChI=1S/C17H23F3N2O2.C12H15F3N2/c1-16(2,3)24-15(23)22-9-5-8-21(10-11-22)14-7-4-6-13(12-14)17(18,19)20;13-12(14,15)10-3-1-4-11(9-10)17-7-2-5-16-6-8-17/h4,6-7,12H,5,8-11H2,1-3H3;1,3-4,9,16H,2,5-8H2
InChIKeyNCAFYKSUZARWAU-UHFFFAOYSA-N
MW588.64 g/mol
LogP6.66
Rot. Bonds2

About tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane

tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane (PubChem CID 159737493) has the molecular formula C29H38F6N4O2 and a molecular weight of 588.64 g/mol. Its IUPAC name is tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane.

Molecular Properties

Compound Nametert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane
PubChem CID159737493
Molecular FormulaC29H38F6N4O2
Molecular Weight588.64 g/mol
Exact Mass588.29
IUPAC Nametert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane
SMILESCC(C)(C)OC(=O)N1CCCN(c2cccc(C(F)(F)F)c2)CC1.FC(F)(F)c1cccc(N2CCCNCC2)c1
InChIInChI=1S/C17H23F3N2O2.C12H15F3N2/c1-16(2,3)24-15(23)22-9-5-8-21(10-11-22)14-7-4-6-13(12-14)17(18,19)20;13-12(14,15)10-3-1-4-11(9-10)17-7-2-5-16-6-8-17/h4,6-7,12H,5,8-11H2,1-3H3;1,3-4,9,16H,2,5-8H2
InChIKeyNCAFYKSUZARWAU-UHFFFAOYSA-N
XLogP6.66
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
CID 161383472
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
(4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
CID 119828329
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane
CID 157326676
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate
CID 160801338
tert-butyl N-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]carbamate
CID 91452029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane?
The IUPAC name of tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane (CID 159737493) is tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane.
What is the SMILES notation for tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane?
The canonical SMILES for tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane is CC(C)(C)OC(=O)N1CCCN(c2cccc(C(F)(F)F)c2)CC1.FC(F)(F)c1cccc(N2CCCNCC2)c1.
What is the InChIKey of tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane?
The InChIKey is NCAFYKSUZARWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2.C12H15F3N2/c1-16(2,3)24-15(23)22-9-5-8-21(10-11-22)14-7-4-6-13(12-14)17(18,19)20;13-12(14,15)10-3-1-4-11(9-10)17-7-2-5-16-6-8-17/h4,6-7,12H,5,8-11H2,1-3H3;1,3-4,9,16H,2,5-8H2.
What are the key properties of tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane?
tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane has a molecular weight of 588.64 g/mol, XLogP of 6.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane is sourced from PubChem (CID 159737493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).