3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

C23H27F3N2O2 — CID 153257049

IUPAC3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc(C(F)(F)F)cc2)c(NC2CCCC[C@H]2C2CCCCC2)c1=O
InChIInChI=1S/C23H27F3N2O2/c24-23(25,26)15-10-12-16(13-11-15)27-19-20(22(30)21(19)29)28-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h10-14,17-18,27-28H,1-9H2/t17-,18?/m0/s1
InChIKeyWULYYBSBLDLWGA-ZENAZSQFSA-N
MW420.48 g/mol
LogP5.60
Rot. Bonds5

About 3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 153257049) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID153257049
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc(C(F)(F)F)cc2)c(NC2CCCC[C@H]2C2CCCCC2)c1=O
InChIInChI=1S/C23H27F3N2O2/c24-23(25,26)15-10-12-16(13-11-15)27-19-20(22(30)21(19)29)28-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h10-14,17-18,27-28H,1-9H2/t17-,18?/m0/s1
InChIKeyWULYYBSBLDLWGA-ZENAZSQFSA-N
XLogP5.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 146156916
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione
CID 66559351
3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 164680866
N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide
CID 118652868
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-[[(1R,2R)-2-(dipentylamino)cyclohexyl]amino]cyclobut-3-ene-1,2-dione
CID 71507867
3-[[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 71514823
4-N-cycloheptyl-6-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112924917
trans-(1S,2S)-2-[4-(trifluoromethyl)anilino]cyclopentan-1-ol
CID 102732964
3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione
CID 175495909
5-N-cyclopentyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941558
3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 164517084

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (CID 153257049) is 3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is O=c1c(Nc2ccc(C(F)(F)F)cc2)c(NC2CCCC[C@H]2C2CCCCC2)c1=O.
What is the InChIKey of 3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is WULYYBSBLDLWGA-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c24-23(25,26)15-10-12-16(13-11-15)27-19-20(22(30)21(19)29)28-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h10-14,17-18,27-28H,1-9H2/t17-,18?/m0/s1.
What are the key properties of 3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 420.48 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 153257049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).