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

C19H22F3N3O2 — CID 146156916

IUPAC3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCN(C)C1CCCCC1Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIInChI=1S/C19H22F3N3O2/c1-25(2)14-6-4-3-5-13(14)24-16-15(17(26)18(16)27)23-12-9-7-11(8-10-12)19(20,21)22/h7-10,13-14,23-24H,3-6H2,1-2H3
InChIKeyUOUAWFWMBUSTAF-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.33
Rot. Bonds5

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

3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 146156916) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID146156916
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCN(C)C1CCCCC1Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIInChI=1S/C19H22F3N3O2/c1-25(2)14-6-4-3-5-13(14)24-16-15(17(26)18(16)27)23-12-9-7-11(8-10-12)19(20,21)22/h7-10,13-14,23-24H,3-6H2,1-2H3
InChIKeyUOUAWFWMBUSTAF-UHFFFAOYSA-N
XLogP3.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-[[(2S)-2-cyclohexylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 153257049
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1R,2R)-2-(dipentylamino)cyclohexyl]amino]cyclobut-3-ene-1,2-dione
CID 71507867
N-[2-(dimethylamino)cyclohexyl]-4-(trifluoromethyl)benzamide
CID 23349714
3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 164680866
3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione
CID 132527776
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione
CID 66559351
N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide
CID 118652868
2-N-(4-bromophenyl)-1-N,1-N-dimethylcycloheptane-1,2-diamine
CID 20556386
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
4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 54586356
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-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide
CID 44563101

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (CID 146156916) is 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is CN(C)C1CCCCC1Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O.
What is the InChIKey of 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is UOUAWFWMBUSTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-25(2)14-6-4-3-5-13(14)24-16-15(17(26)18(16)27)23-12-9-7-11(8-10-12)19(20,21)22/h7-10,13-14,23-24H,3-6H2,1-2H3.
What are the key properties of 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 381.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146156916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).