4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine

C17H18Cl3F3N6O — CID 134261303

IUPAC4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
SMILESCN1CCCN(c2nc(Nc3ccc(OC(F)(F)F)cc3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C17H18Cl3F3N6O/c1-28-7-2-8-29(10-9-28)15-26-13(16(18,19)20)25-14(27-15)24-11-3-5-12(6-4-11)30-17(21,22)23/h3-6H,2,7-10H2,1H3,(H,24,25,26,27)
InChIKeyYLOBTCTUGXHZOT-UHFFFAOYSA-N
MW485.73 g/mol
LogP4.48
Rot. Bonds4

About 4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine

4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine (PubChem CID 134261303) has the molecular formula C17H18Cl3F3N6O and a molecular weight of 485.73 g/mol. Its IUPAC name is 4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
PubChem CID134261303
Molecular FormulaC17H18Cl3F3N6O
Molecular Weight485.73 g/mol
Exact Mass484.06
IUPAC Name4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
SMILESCN1CCCN(c2nc(Nc3ccc(OC(F)(F)F)cc3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C17H18Cl3F3N6O/c1-28-7-2-8-29(10-9-28)15-26-13(16(18,19)20)25-14(27-15)24-11-3-5-12(6-4-11)30-17(21,22)23/h3-6H,2,7-10H2,1H3,(H,24,25,26,27)
InChIKeyYLOBTCTUGXHZOT-UHFFFAOYSA-N
XLogP4.48
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.73
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 118250351
2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 134261340
4-methoxy-6-piperidin-1-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 558859
4-methoxy-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 1273820
(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
CID 161022740
azane;N-(4-methoxyphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;molecular hydrogen;hydrochloride
CID 158450450
N-[4-[chloro(difluoro)methoxy]phenyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methoxy-1,3,5-triazin-2-amine
CID 5091828
1-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepane
CID 118250354
N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide
CID 58865870
4-(azepan-1-yl)-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 39847912
2-(4-methylpiperazin-1-yl)-4-phenyl-6-(trichloromethyl)-1,3,5-triazine
CID 118250258
2-N-(4-chlorophenyl)-4-N-(4-fluorophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 18584715

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine (CID 134261303) is 4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine is CN1CCCN(c2nc(Nc3ccc(OC(F)(F)F)cc3)nc(C(Cl)(Cl)Cl)n2)CC1.
What is the InChIKey of 4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is YLOBTCTUGXHZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3F3N6O/c1-28-7-2-8-29(10-9-28)15-26-13(16(18,19)20)25-14(27-15)24-11-3-5-12(6-4-11)30-17(21,22)23/h3-6H,2,7-10H2,1H3,(H,24,25,26,27).
What are the key properties of 4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 485.73 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,4-diazepan-1-yl)-6-(trichloromethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 134261303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).