3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile

C25H19F6N3O3 — CID 164517084

IUPAC3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Nc2c(NC3CCC(Oc4ccc(C(F)(F)F)cc4)CC3)c(=O)c2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C25H19F6N3O3/c26-24(27,28)14-1-5-18(6-2-14)37-19-7-3-16(4-8-19)33-20-21(23(36)22(20)35)34-17-10-13(12-32)9-15(11-17)25(29,30)31/h1-2,5-6,9-11,16,19,33-34H,3-4,7-8H2
InChIKeyPYDUAMACJGQTQN-UHFFFAOYSA-N
MW523.43 g/mol
LogP5.74
Rot. Bonds6

About 3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile

3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 164517084) has the molecular formula C25H19F6N3O3 and a molecular weight of 523.43 g/mol. Its IUPAC name is 3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile
PubChem CID164517084
Molecular FormulaC25H19F6N3O3
Molecular Weight523.43 g/mol
Exact Mass523.13
IUPAC Name3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Nc2c(NC3CCC(Oc4ccc(C(F)(F)F)cc4)CC3)c(=O)c2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C25H19F6N3O3/c26-24(27,28)14-1-5-18(6-2-14)37-19-7-3-16(4-8-19)33-20-21(23(36)22(20)35)34-17-10-13(12-32)9-15(11-17)25(29,30)31/h1-2,5-6,9-11,16,19,33-34H,3-4,7-8H2
InChIKeyPYDUAMACJGQTQN-UHFFFAOYSA-N
XLogP5.74
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea
CID 122662399
4-[4-(trifluoromethyl)phenoxy]cyclohexan-1-amine
CID 18460866
3,5-dicyclopropyloxybenzonitrile
CID 147229414
ethyl (2S,7R)-2,7-bis[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 91936814
3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 153257049
3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile
CID 155293443
N-cyclopropyl-3,5-bis(trifluoromethyl)aniline
CID 86655697
1-(4-nitrosophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea
CID 144808234
ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 91936811
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]amino]cyclobut-3-ene-1,2-dione
CID 57409391
4-[4-(trifluoromethyl)phenoxy]azepane
CID 63904061
3-(cyclopentylmethoxy)-5-(trifluoromethyl)benzonitrile
CID 122475704

Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile (CID 164517084) is 3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(Nc2c(NC3CCC(Oc4ccc(C(F)(F)F)cc4)CC3)c(=O)c2=O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is PYDUAMACJGQTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3O3/c26-24(27,28)14-1-5-18(6-2-14)37-19-7-3-16(4-8-19)33-20-21(23(36)22(20)35)34-17-10-13(12-32)9-15(11-17)25(29,30)31/h1-2,5-6,9-11,16,19,33-34H,3-4,7-8H2.
What are the key properties of 3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile?
3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 523.43 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164517084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).