4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C22H27F3N6 — CID 4103708

IUPAC4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(NCCC3=CCCCC3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C22H27F3N6/c23-22(24,25)17-9-6-10-18(15-17)27-20-28-19(26-12-11-16-7-2-1-3-8-16)29-21(30-20)31-13-4-5-14-31/h6-7,9-10,15H,1-5,8,11-14H2,(H2,26,27,28,29,30)
InChIKeySDYAQOBFLVASML-UHFFFAOYSA-N
MW432.49 g/mol
LogP5.54
Rot. Bonds7

About 4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 4103708) has the molecular formula C22H27F3N6 and a molecular weight of 432.49 g/mol. Its IUPAC name is 4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID4103708
Molecular FormulaC22H27F3N6
Molecular Weight432.49 g/mol
Exact Mass432.22
IUPAC Name4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(NCCC3=CCCCC3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C22H27F3N6/c23-22(24,25)17-9-6-10-18(15-17)27-20-28-19(26-12-11-16-7-2-1-3-8-16)29-21(30-20)31-13-4-5-14-31/h6-7,9-10,15H,1-5,8,11-14H2,(H2,26,27,28,29,30)
InChIKeySDYAQOBFLVASML-UHFFFAOYSA-N
XLogP5.54
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-(trifluoromethyl)phenyl)-1,3,5-triazine-2,4-diamine
CID 704906
2-[[4-(3-Methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
CID 3146158
N2,N2-dimethyl-N4-(2-propylphenyl)-1,3,5-triazine-2,4,6-triamine hydrochloride
CID 71584599
(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-yl)-(3-trifluoromethyl-phenyl)-amine
CID 1089222
6-chloro-N-cyclohexyl-N'-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 704774
4,6-dimethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 329167
N-[2-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 757416
N-phenyl-4,6-di-1-pyrrolidinyl-1,3,5-triazin-2-amine
CID 974631
(4,6-Di-piperidin-1-yl-[1,3,5]triazin-2-yl)-m-tolyl-amine
CID 1119752
4,6-bis(1-pyrrolidinyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 1289321
2-[[4-(1-Pyrrolidinyl)-6-[2-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethanol
CID 24747175
4-(Cyclopentylamino)-6-(3-(trifluoromethyl)phenylamino)-1,3,5-triazine-2-carbonitrile
CID 44459973

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 4103708) is 4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is FC(F)(F)c1cccc(Nc2nc(NCCC3=CCCCC3)nc(N3CCCC3)n2)c1.
What is the InChIKey of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is SDYAQOBFLVASML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6/c23-22(24,25)17-9-6-10-18(15-17)27-20-28-19(26-12-11-16-7-2-1-3-8-16)29-21(30-20)31-13-4-5-14-31/h6-7,9-10,15H,1-5,8,11-14H2,(H2,26,27,28,29,30).
What are the key properties of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 432.49 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 4103708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).