5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

C27H27Cl2FN6O — CID 71664252

IUPAC5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
SMILESCC(Oc1cc(-c2cn(C3CCN(Cc4ccccc4)CC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H27Cl2FN6O/c1-17(25-21(28)7-8-22(30)26(25)29)37-24-13-19(14-32-27(24)31)23-16-36(34-33-23)20-9-11-35(12-10-20)15-18-5-3-2-4-6-18/h2-8,13-14,16-17,20H,9-12,15H2,1H3,(H2,31,32)
InChIKeyKVVZFLKZRFXHCK-UHFFFAOYSA-N
MW541.46 g/mol
LogP6.35
Rot. Bonds7

About 5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (PubChem CID 71664252) has the molecular formula C27H27Cl2FN6O and a molecular weight of 541.46 g/mol. Its IUPAC name is 5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

Molecular Properties

Compound Name5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
PubChem CID71664252
Molecular FormulaC27H27Cl2FN6O
Molecular Weight541.46 g/mol
Exact Mass540.16
IUPAC Name5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
SMILESCC(Oc1cc(-c2cn(C3CCN(Cc4ccccc4)CC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H27Cl2FN6O/c1-17(25-21(28)7-8-22(30)26(25)29)37-24-13-19(14-32-27(24)31)23-16-36(34-33-23)20-9-11-35(12-10-20)15-18-5-3-2-4-6-18/h2-8,13-14,16-17,20H,9-12,15H2,1H3,(H2,31,32)
InChIKeyKVVZFLKZRFXHCK-UHFFFAOYSA-N
XLogP6.35
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.46
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The IUPAC name of 5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (CID 71664252) is 5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.
What is the SMILES notation for 5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The canonical SMILES for 5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is CC(Oc1cc(-c2cn(C3CCN(Cc4ccccc4)CC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The InChIKey is KVVZFLKZRFXHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN6O/c1-17(25-21(28)7-8-22(30)26(25)29)37-24-13-19(14-32-27(24)31)23-16-36(34-33-23)20-9-11-35(12-10-20)15-18-5-3-2-4-6-18/h2-8,13-14,16-17,20H,9-12,15H2,1H3,(H2,31,32).
What are the key properties of 5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine has a molecular weight of 541.46 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-benzylpiperidin-4-yl)triazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is sourced from PubChem (CID 71664252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).