4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

C19H18Cl3F6N5 — CID 134261352

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESFC(F)(F)c1cc(-c2nc(NCCCN3CCCC3)nc(C(Cl)(Cl)Cl)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H18Cl3F6N5/c20-17(21,22)15-30-14(31-16(32-15)29-4-3-7-33-5-1-2-6-33)11-8-12(18(23,24)25)10-13(9-11)19(26,27)28/h8-10H,1-7H2,(H,29,30,31,32)
InChIKeyHRWHTHCHJGFHPQ-UHFFFAOYSA-N
MW536.74 g/mol
LogP6.30
Rot. Bonds6

About 4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 134261352) has the molecular formula C19H18Cl3F6N5 and a molecular weight of 536.74 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID134261352
Molecular FormulaC19H18Cl3F6N5
Molecular Weight536.74 g/mol
Exact Mass535.05
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESFC(F)(F)c1cc(-c2nc(NCCCN3CCCC3)nc(C(Cl)(Cl)Cl)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H18Cl3F6N5/c20-17(21,22)15-30-14(31-16(32-15)29-4-3-7-33-5-1-2-6-33)11-8-12(18(23,24)25)10-13(9-11)19(26,27)28/h8-10H,1-7H2,(H,29,30,31,32)
InChIKeyHRWHTHCHJGFHPQ-UHFFFAOYSA-N
XLogP6.30
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250364
N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250345
4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472415
4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472537
4-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250229
6-N-(3-pyrrolidin-1-ylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102718410
4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250358
4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 121312201
N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 121312133
N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
CID 118250230
N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
CID 134261357
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472538

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 134261352) is 4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is FC(F)(F)c1cc(-c2nc(NCCCN3CCCC3)nc(C(Cl)(Cl)Cl)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is HRWHTHCHJGFHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3F6N5/c20-17(21,22)15-30-14(31-16(32-15)29-4-3-7-33-5-1-2-6-33)11-8-12(18(23,24)25)10-13(9-11)19(26,27)28/h8-10H,1-7H2,(H,29,30,31,32).
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 536.74 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 134261352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).