4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol

C23H29Cl2N3O2 — CID 67694551

IUPAC4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2cc(-c3ccc(Cl)c(NCC4CCOCC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C23H29Cl2N3O2/c24-20-6-1-16(11-22(20)26-13-15-7-9-30-10-8-15)19-12-23(27-14-21(19)25)28-17-2-4-18(29)5-3-17/h1,6,11-12,14-15,17-18,26,29H,2-5,7-10,13H2,(H,27,28)
InChIKeyVIVZKUJOYMEHAT-UHFFFAOYSA-N
MW450.41 g/mol
LogP5.61
Rot. Bonds6

About 4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol

4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 67694551) has the molecular formula C23H29Cl2N3O2 and a molecular weight of 450.41 g/mol. Its IUPAC name is 4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol
PubChem CID67694551
Molecular FormulaC23H29Cl2N3O2
Molecular Weight450.41 g/mol
Exact Mass449.16
IUPAC Name4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2cc(-c3ccc(Cl)c(NCC4CCOCC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C23H29Cl2N3O2/c24-20-6-1-16(11-22(20)26-13-15-7-9-30-10-8-15)19-12-23(27-14-21(19)25)28-17-2-4-18(29)5-3-17/h1,6,11-12,14-15,17-18,26,29H,2-5,7-10,13H2,(H,27,28)
InChIKeyVIVZKUJOYMEHAT-UHFFFAOYSA-N
XLogP5.61
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol (CID 67694551) is 4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol is OC1CCC(Nc2cc(-c3ccc(Cl)c(NCC4CCOCC4)c3)c(Cl)cn2)CC1.
What is the InChIKey of 4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is VIVZKUJOYMEHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O2/c24-20-6-1-16(11-22(20)26-13-15-7-9-30-10-8-15)19-12-23(27-14-21(19)25)28-17-2-4-18(29)5-3-17/h1,6,11-12,14-15,17-18,26,29H,2-5,7-10,13H2,(H,27,28).
What are the key properties of 4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol?
4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 450.41 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 67694551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).