4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane

C23H29F3N4O2 — CID 176900814

IUPAC4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane
SMILESCC(C)n1nc(-c2cccc(OC(F)(F)F)c2)nc1C1C2CC(N3CCCOCC3)CC21
InChIInChI=1S/C23H29F3N4O2/c1-14(2)30-22(20-18-12-16(13-19(18)20)29-7-4-9-31-10-8-29)27-21(28-30)15-5-3-6-17(11-15)32-23(24,25)26/h3,5-6,11,14,16,18-20H,4,7-10,12-13H2,1-2H3
InChIKeyPAILAVQUWJBNIS-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.64
Rot. Bonds5

About 4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane

4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane (PubChem CID 176900814) has the molecular formula C23H29F3N4O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane
PubChem CID176900814
Molecular FormulaC23H29F3N4O2
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC Name4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane
SMILESCC(C)n1nc(-c2cccc(OC(F)(F)F)c2)nc1C1C2CC(N3CCCOCC3)CC21
InChIInChI=1S/C23H29F3N4O2/c1-14(2)30-22(20-18-12-16(13-19(18)20)29-7-4-9-31-10-8-29)27-21(28-30)15-5-3-6-17(11-15)32-23(24,25)26/h3,5-6,11,14,16,18-20H,4,7-10,12-13H2,1-2H3
InChIKeyPAILAVQUWJBNIS-UHFFFAOYSA-N
XLogP4.64
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane with MolForge

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Related Compounds

4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile
CID 176900763
2-cyclopropyl-4-[3-(trifluoromethoxy)phenyl]imidazole-1,5-diamine
CID 107105134
6-methyl-N-(3-morpholin-4-ylpropyl)-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 117080926
(2R)-2-(1-hydroxycyclohexyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 129386366
(1R)-2-morpholin-4-yl-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethanol
CID 126446750
2-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 175738814
2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 107105157
3-fluoro-6-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)pyridine
CID 133089391
6-[3-(trifluoromethoxy)phenyl]-2,3-bis(trifluoromethyl)pyridine
CID 118854616
5-iodo-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 107105171
3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine
CID 153326763
[3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 167105376

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane?
The IUPAC name of 4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane (CID 176900814) is 4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane.
What is the SMILES notation for 4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane?
The canonical SMILES for 4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane is CC(C)n1nc(-c2cccc(OC(F)(F)F)c2)nc1C1C2CC(N3CCCOCC3)CC21.
What is the InChIKey of 4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane?
The InChIKey is PAILAVQUWJBNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O2/c1-14(2)30-22(20-18-12-16(13-19(18)20)29-7-4-9-31-10-8-29)27-21(28-30)15-5-3-6-17(11-15)32-23(24,25)26/h3,5-6,11,14,16,18-20H,4,7-10,12-13H2,1-2H3.
What are the key properties of 4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane?
4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane has a molecular weight of 450.51 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane is sourced from PubChem (CID 176900814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).