4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine

C27H32ClN5 — CID 70793952

IUPAC4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3cccc(N4CCC(c5ccccc5)CC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C27H32ClN5/c28-24-18-30-26(31-22-11-9-21(29)10-12-22)17-23(24)25-7-4-8-27(32-25)33-15-13-20(14-16-33)19-5-2-1-3-6-19/h1-8,17-18,20-22H,9-16,29H2,(H,30,31)
InChIKeyKIWHLHPFZAHJKL-UHFFFAOYSA-N
MW462.04 g/mol
LogP5.86
Rot. Bonds5

About 4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 70793952) has the molecular formula C27H32ClN5 and a molecular weight of 462.04 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID70793952
Molecular FormulaC27H32ClN5
Molecular Weight462.04 g/mol
Exact Mass461.23
IUPAC Name4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3cccc(N4CCC(c5ccccc5)CC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C27H32ClN5/c28-24-18-30-26(31-22-11-9-21(29)10-12-22)17-23(24)25-7-4-8-27(32-25)33-15-13-20(14-16-33)19-5-2-1-3-6-19/h1-8,17-18,20-22H,9-16,29H2,(H,30,31)
InChIKeyKIWHLHPFZAHJKL-UHFFFAOYSA-N
XLogP5.86
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.04
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 70793952) is 4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3cccc(N4CCC(c5ccccc5)CC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is KIWHLHPFZAHJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5/c28-24-18-30-26(31-22-11-9-21(29)10-12-22)17-23(24)25-7-4-8-27(32-25)33-15-13-20(14-16-33)19-5-2-1-3-6-19/h1-8,17-18,20-22H,9-16,29H2,(H,30,31).
What are the key properties of 4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 462.04 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[6-(4-phenylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 70793952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).