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

C20H31ClF3N11 — CID 162317426

IUPAC(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc(NNc3ccc(C(F)(F)F)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C20H30F3N11.ClH/c21-20(22,23)11-1-3-16(4-2-11)31-32-17-28-18(33-7-12(24)5-13(25)8-33)30-19(29-17)34-9-14(26)6-15(27)10-34;/h1-4,12-15,31H,5-10,24-27H2,(H,28,29,30,32);1H/t12-,13+,14-,15+;
InChIKeyWTBRHNAMHHCXKP-KBAUWVDPSA-N
MW517.99 g/mol
LogP0.48
Rot. Bonds5

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

(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride (PubChem CID 162317426) has the molecular formula C20H31ClF3N11 and a molecular weight of 517.99 g/mol. Its IUPAC name is (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride.

Molecular Properties

Compound Name(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
PubChem CID162317426
Molecular FormulaC20H31ClF3N11
Molecular Weight517.99 g/mol
Exact Mass517.24
IUPAC Name(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc(NNc3ccc(C(F)(F)F)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C20H30F3N11.ClH/c21-20(22,23)11-1-3-16(4-2-11)31-32-17-28-18(33-7-12(24)5-13(25)8-33)30-19(29-17)34-9-14(26)6-15(27)10-34;/h1-4,12-15,31H,5-10,24-27H2,(H,28,29,30,32);1H/t12-,13+,14-,15+;
InChIKeyWTBRHNAMHHCXKP-KBAUWVDPSA-N
XLogP0.48
TPSA173.29 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.99
LogP ≤ 50.48
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 (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride?
The IUPAC name of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride (CID 162317426) is (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride.
What is the SMILES notation for (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride?
The canonical SMILES for (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride is Cl.N[C@@H]1C[C@H](N)CN(c2nc(NNc3ccc(C(F)(F)F)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride?
The InChIKey is WTBRHNAMHHCXKP-KBAUWVDPSA-N. The full InChI is InChI=1S/C20H30F3N11.ClH/c21-20(22,23)11-1-3-16(4-2-11)31-32-17-28-18(33-7-12(24)5-13(25)8-33)30-19(29-17)34-9-14(26)6-15(27)10-34;/h1-4,12-15,31H,5-10,24-27H2,(H,28,29,30,32);1H/t12-,13+,14-,15+;.
What are the key properties of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride?
(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride has a molecular weight of 517.99 g/mol, XLogP of 0.48, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-[4-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride is sourced from PubChem (CID 162317426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).