4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine

C25H32Cl2F3N5O2 — CID 50906392

IUPAC4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
SMILESFC(F)(F)OCCNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1
InChIInChI=1S/C25H32Cl2F3N5O2/c26-20-5-6-22(32-14-16-7-10-36-11-8-16)35-24(20)19-13-23(33-15-21(19)27)34-18-3-1-17(2-4-18)31-9-12-37-25(28,29)30/h5-6,13,15-18,31H,1-4,7-12,14H2,(H,32,35)(H,33,34)
InChIKeyZEHPZKYINPGMCT-UHFFFAOYSA-N
MW562.46 g/mol
LogP6.14
Rot. Bonds10

About 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine

4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine (PubChem CID 50906392) has the molecular formula C25H32Cl2F3N5O2 and a molecular weight of 562.46 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[3-chloro-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-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
PubChem CID50906392
Molecular FormulaC25H32Cl2F3N5O2
Molecular Weight562.46 g/mol
Exact Mass561.19
IUPAC Name4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
SMILESFC(F)(F)OCCNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1
InChIInChI=1S/C25H32Cl2F3N5O2/c26-20-5-6-22(32-14-16-7-10-36-11-8-16)35-24(20)19-13-23(33-15-21(19)27)34-18-3-1-17(2-4-18)31-9-12-37-25(28,29)30/h5-6,13,15-18,31H,1-4,7-12,14H2,(H,32,35)(H,33,34)
InChIKeyZEHPZKYINPGMCT-UHFFFAOYSA-N
XLogP6.14
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[3-chloro-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-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine (CID 50906392) is 4-N-[5-chloro-4-[3-chloro-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-[3-chloro-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-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine is FC(F)(F)OCCNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine?
The InChIKey is ZEHPZKYINPGMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2F3N5O2/c26-20-5-6-22(32-14-16-7-10-36-11-8-16)35-24(20)19-13-23(33-15-21(19)27)34-18-3-1-17(2-4-18)31-9-12-37-25(28,29)30/h5-6,13,15-18,31H,1-4,7-12,14H2,(H,32,35)(H,33,34).
What are the key properties of 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine has a molecular weight of 562.46 g/mol, XLogP of 6.14, 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-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50906392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).