1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine

C20H30F3N11 — CID 21104134

IUPAC1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESNC1CC(N)CN(c2nc(NNc3ccccc3C(F)(F)F)nc(N3CC(N)CC(N)C3)n2)C1
InChIInChI=1S/C20H30F3N11/c21-20(22,23)15-3-1-2-4-16(15)31-32-17-28-18(33-7-11(24)5-12(25)8-33)30-19(29-17)34-9-13(26)6-14(27)10-34/h1-4,11-14,31H,5-10,24-27H2,(H,28,29,30,32)
InChIKeyIHAGNSAOZHEDAX-UHFFFAOYSA-N
MW481.53 g/mol
LogP0.06
Rot. Bonds5

About 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine

1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 21104134) has the molecular formula C20H30F3N11 and a molecular weight of 481.53 g/mol. Its IUPAC name is 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID21104134
Molecular FormulaC20H30F3N11
Molecular Weight481.53 g/mol
Exact Mass481.26
IUPAC Name1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESNC1CC(N)CN(c2nc(NNc3ccccc3C(F)(F)F)nc(N3CC(N)CC(N)C3)n2)C1
InChIInChI=1S/C20H30F3N11/c21-20(22,23)15-3-1-2-4-16(15)31-32-17-28-18(33-7-11(24)5-12(25)8-33)30-19(29-17)34-9-13(26)6-14(27)10-34/h1-4,11-14,31H,5-10,24-27H2,(H,28,29,30,32)
InChIKeyIHAGNSAOZHEDAX-UHFFFAOYSA-N
XLogP0.06
TPSA173.29 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500481.53
LogP ≤ 50.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 21104134) is 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is NC1CC(N)CN(c2nc(NNc3ccccc3C(F)(F)F)nc(N3CC(N)CC(N)C3)n2)C1.
What is the InChIKey of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is IHAGNSAOZHEDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N11/c21-20(22,23)15-3-1-2-4-16(15)31-32-17-28-18(33-7-11(24)5-12(25)8-33)30-19(29-17)34-9-13(26)6-14(27)10-34/h1-4,11-14,31H,5-10,24-27H2,(H,28,29,30,32).
What are the key properties of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 481.53 g/mol, XLogP of 0.06, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 21104134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).