2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine

C21H23F3N6 — CID 154452224

IUPAC2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCC[C@@H](c1ccccc1)N(CCc1cccc(C(F)(F)F)c1)c1nc(N)nc(N)n1
InChIInChI=1S/C21H23F3N6/c1-2-17(15-8-4-3-5-9-15)30(20-28-18(25)27-19(26)29-20)12-11-14-7-6-10-16(13-14)21(22,23)24/h3-10,13,17H,2,11-12H2,1H3,(H4,25,26,27,28,29)/t17-/m0/s1
InChIKeyHYSPTFAUYNHDGB-KRWDZBQOSA-N
MW416.45 g/mol
LogP4.26
Rot. Bonds7

About 2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine

2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 154452224) has the molecular formula C21H23F3N6 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID154452224
Molecular FormulaC21H23F3N6
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCC[C@@H](c1ccccc1)N(CCc1cccc(C(F)(F)F)c1)c1nc(N)nc(N)n1
InChIInChI=1S/C21H23F3N6/c1-2-17(15-8-4-3-5-9-15)30(20-28-18(25)27-19(26)29-20)12-11-14-7-6-10-16(13-14)21(22,23)24/h3-10,13,17H,2,11-12H2,1H3,(H4,25,26,27,28,29)/t17-/m0/s1
InChIKeyHYSPTFAUYNHDGB-KRWDZBQOSA-N
XLogP4.26
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine (CID 154452224) is 2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine is CC[C@@H](c1ccccc1)N(CCc1cccc(C(F)(F)F)c1)c1nc(N)nc(N)n1.
What is the InChIKey of 2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is HYSPTFAUYNHDGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23F3N6/c1-2-17(15-8-4-3-5-9-15)30(20-28-18(25)27-19(26)29-20)12-11-14-7-6-10-16(13-14)21(22,23)24/h3-10,13,17H,2,11-12H2,1H3,(H4,25,26,27,28,29)/t17-/m0/s1.
What are the key properties of 2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine?
2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 416.45 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-phenylpropyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 154452224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).