tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate

C33H34F3N3O5 — CID 91225022

IUPACtert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Oc2cc(Oc3ccc(C#N)cc3C(F)(F)F)cc(C(=O)NC3CCCCC3)c2)cc1
InChIInChI=1S/C33H34F3N3O5/c1-32(2,3)44-31(41)38-20-21-9-12-25(13-10-21)42-26-16-23(30(40)39-24-7-5-4-6-8-24)17-27(18-26)43-29-14-11-22(19-37)15-28(29)33(34,35)36/h9-18,24H,4-8,20H2,1-3H3,(H,38,41)(H,39,40)
InChIKeyFJKPZUHFJZYKLV-UHFFFAOYSA-N
MW609.65 g/mol
LogP8.25
Rot. Bonds8

About tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate (PubChem CID 91225022) has the molecular formula C33H34F3N3O5 and a molecular weight of 609.65 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate
PubChem CID91225022
Molecular FormulaC33H34F3N3O5
Molecular Weight609.65 g/mol
Exact Mass609.25
IUPAC Nametert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Oc2cc(Oc3ccc(C#N)cc3C(F)(F)F)cc(C(=O)NC3CCCCC3)c2)cc1
InChIInChI=1S/C33H34F3N3O5/c1-32(2,3)44-31(41)38-20-21-9-12-25(13-10-21)42-26-16-23(30(40)39-24-7-5-4-6-8-24)17-27(18-26)43-29-14-11-22(19-37)15-28(29)33(34,35)36/h9-18,24H,4-8,20H2,1-3H3,(H,38,41)(H,39,40)
InChIKeyFJKPZUHFJZYKLV-UHFFFAOYSA-N
XLogP8.25
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate
CID 66818687
tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate
CID 67607213
tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate
CID 66818961
3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 66818640
ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate
CID 66818313
2-[4-cyano-2-(trifluoromethyl)phenoxy]-N-cyclopropylacetamide
CID 115467773
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
4-[4-(hydroxymethyl)phenoxy]-3-(trifluoromethyl)benzonitrile
CID 115468217
tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate
CID 87166942
4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720
tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate
CID 143346388
3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide
CID 173111682

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate (CID 91225022) is tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Oc2cc(Oc3ccc(C#N)cc3C(F)(F)F)cc(C(=O)NC3CCCCC3)c2)cc1.
What is the InChIKey of tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate?
The InChIKey is FJKPZUHFJZYKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O5/c1-32(2,3)44-31(41)38-20-21-9-12-25(13-10-21)42-26-16-23(30(40)39-24-7-5-4-6-8-24)17-27(18-26)43-29-14-11-22(19-37)15-28(29)33(34,35)36/h9-18,24H,4-8,20H2,1-3H3,(H,38,41)(H,39,40).
What are the key properties of tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate has a molecular weight of 609.65 g/mol, XLogP of 8.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 91225022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).