4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine

C25H33ClF3N5O2 — CID 66937205

IUPAC4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
SMILESFC(F)(F)OCCNC1CCC(Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H33ClF3N5O2/c26-21-16-32-24(33-19-6-4-18(5-7-19)30-10-13-36-25(27,28)29)14-20(21)22-2-1-3-23(34-22)31-15-17-8-11-35-12-9-17/h1-3,14,16-19,30H,4-13,15H2,(H,31,34)(H,32,33)
InChIKeyURFGLZOAZQPNRA-UHFFFAOYSA-N
MW528.02 g/mol
LogP5.48
Rot. Bonds10

About 4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine

4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine (PubChem CID 66937205) has the molecular formula C25H33ClF3N5O2 and a molecular weight of 528.02 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
PubChem CID66937205
Molecular FormulaC25H33ClF3N5O2
Molecular Weight528.02 g/mol
Exact Mass527.23
IUPAC Name4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
SMILESFC(F)(F)OCCNC1CCC(Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H33ClF3N5O2/c26-21-16-32-24(33-19-6-4-18(5-7-19)30-10-13-36-25(27,28)29)14-20(21)22-2-1-3-23(34-22)31-15-17-8-11-35-12-9-17/h1-3,14,16-19,30H,4-13,15H2,(H,31,34)(H,32,33)
InChIKeyURFGLZOAZQPNRA-UHFFFAOYSA-N
XLogP5.48
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.02
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine (CID 66937205) is 4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine is FC(F)(F)OCCNC1CCC(Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine?
The InChIKey is URFGLZOAZQPNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF3N5O2/c26-21-16-32-24(33-19-6-4-18(5-7-19)30-10-13-36-25(27,28)29)14-20(21)22-2-1-3-23(34-22)31-15-17-8-11-35-12-9-17/h1-3,14,16-19,30H,4-13,15H2,(H,31,34)(H,32,33).
What are the key properties of 4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine has a molecular weight of 528.02 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 66937205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).