1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine

C22H25Cl2FN6 — CID 118165335

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine
SMILESNc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(F)cc3Cl)CC2)n[nH]1
InChIInChI=1S/C22H25Cl2FN6/c23-17-4-1-15(2-5-17)7-10-31(14-16-3-6-18(25)13-20(16)24)19-8-11-30(12-9-19)22-27-21(26)28-29-22/h1-6,13,19H,7-12,14H2,(H3,26,27,28,29)
InChIKeyVQDPJKYIXPSNQE-UHFFFAOYSA-N
MW463.39 g/mol
LogP4.55
Rot. Bonds7

About 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine (PubChem CID 118165335) has the molecular formula C22H25Cl2FN6 and a molecular weight of 463.39 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine
PubChem CID118165335
Molecular FormulaC22H25Cl2FN6
Molecular Weight463.39 g/mol
Exact Mass462.15
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine
SMILESNc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(F)cc3Cl)CC2)n[nH]1
InChIInChI=1S/C22H25Cl2FN6/c23-17-4-1-15(2-5-17)7-10-31(14-16-3-6-18(25)13-20(16)24)19-8-11-30(12-9-19)22-27-21(26)28-29-22/h1-6,13,19H,7-12,14H2,(H3,26,27,28,29)
InChIKeyVQDPJKYIXPSNQE-UHFFFAOYSA-N
XLogP4.55
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine (CID 118165335) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine is Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(F)cc3Cl)CC2)n[nH]1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine?
The InChIKey is VQDPJKYIXPSNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2FN6/c23-17-4-1-15(2-5-17)7-10-31(14-16-3-6-18(25)13-20(16)24)19-8-11-30(12-9-19)22-27-21(26)28-29-22/h1-6,13,19H,7-12,14H2,(H3,26,27,28,29).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine has a molecular weight of 463.39 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine is sourced from PubChem (CID 118165335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).