tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride

C25H37ClF6N6O4 — CID 158390293

IUPACtert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)NCC1CCC(c2nnc(C(F)(F)F)o2)CC1.Cl.NCC1CCC(c2nnc(C(F)(F)F)o2)CC1
InChIInChI=1S/C15H22F3N3O3.C10H14F3N3O.ClH/c1-14(2,3)24-13(22)19-8-9-4-6-10(7-5-9)11-20-21-12(23-11)15(16,17)18;11-10(12,13)9-16-15-8(17-9)7-3-1-6(5-14)2-4-7;/h9-10H,4-8H2,1-3H3,(H,19,22);6-7H,1-5,14H2;1H
InChIKeyBYYRIBNMYQBSPV-UHFFFAOYSA-N
MW635.05 g/mol
LogP6.63
Rot. Bonds5

About tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride

tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride (PubChem CID 158390293) has the molecular formula C25H37ClF6N6O4 and a molecular weight of 635.05 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride
PubChem CID158390293
Molecular FormulaC25H37ClF6N6O4
Molecular Weight635.05 g/mol
Exact Mass634.25
IUPAC Nametert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)NCC1CCC(c2nnc(C(F)(F)F)o2)CC1.Cl.NCC1CCC(c2nnc(C(F)(F)F)o2)CC1
InChIInChI=1S/C15H22F3N3O3.C10H14F3N3O.ClH/c1-14(2,3)24-13(22)19-8-9-4-6-10(7-5-9)11-20-21-12(23-11)15(16,17)18;11-10(12,13)9-16-15-8(17-9)7-3-1-6(5-14)2-4-7;/h9-10H,4-8H2,1-3H3,(H,19,22);6-7H,1-5,14H2;1H
InChIKeyBYYRIBNMYQBSPV-UHFFFAOYSA-N
XLogP6.63
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.05
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[4-(4-aminophenyl)cyclohexyl]methyl]carbamate
CID 59464204
tert-butyl N-[[4-(2-aminoacetyl)cyclohexyl]methyl]carbamate
CID 82379242
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
tert-butyl N-[[(2R)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-2-yl]methyl]carbamate
CID 95296324
tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate
CID 121207022
tert-butyl N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]carbamate
CID 22106811
tert-butyl N-[(3-aminooxycyclobutyl)methyl]carbamate
CID 22408679
tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate
CID 126507716
tert-butyl N-[(2S)-1-hydroxy-1-[5-[4-(trifluoromethoxy)cyclohexyl]-1,3,4-oxadiazol-2-yl]butan-2-yl]carbamate
CID 143041323
tert-butyl N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]carbamate;[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanamine
CID 167617836

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride?
The IUPAC name of tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride (CID 158390293) is tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride?
The canonical SMILES for tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride is CC(C)(C)OC(=O)NCC1CCC(c2nnc(C(F)(F)F)o2)CC1.Cl.NCC1CCC(c2nnc(C(F)(F)F)o2)CC1.
What is the InChIKey of tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride?
The InChIKey is BYYRIBNMYQBSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3.C10H14F3N3O.ClH/c1-14(2,3)24-13(22)19-8-9-4-6-10(7-5-9)11-20-21-12(23-11)15(16,17)18;11-10(12,13)9-16-15-8(17-9)7-3-1-6(5-14)2-4-7;/h9-10H,4-8H2,1-3H3,(H,19,22);6-7H,1-5,14H2;1H.
What are the key properties of tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride?
tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride has a molecular weight of 635.05 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]carbamate;[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine;hydrochloride is sourced from PubChem (CID 158390293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).