4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine

C18H34F4N6O2 — CID 140573622

IUPAC4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine
SMILESCOC1CC(NC2NC(NCC3CCC(F)CC3)NC(OCC(F)(F)F)N2)CCN1
InChIInChI=1S/C18H34F4N6O2/c1-29-14-8-13(6-7-23-14)25-16-26-15(24-9-11-2-4-12(19)5-3-11)27-17(28-16)30-10-18(20,21)22/h11-17,23-28H,2-10H2,1H3
InChIKeyZVMFAKNGRIQEBH-UHFFFAOYSA-N
MW442.50 g/mol
LogP0.63
Rot. Bonds8

About 4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine

4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine (PubChem CID 140573622) has the molecular formula C18H34F4N6O2 and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine
PubChem CID140573622
Molecular FormulaC18H34F4N6O2
Molecular Weight442.50 g/mol
Exact Mass442.27
IUPAC Name4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine
SMILESCOC1CC(NC2NC(NCC3CCC(F)CC3)NC(OCC(F)(F)F)N2)CCN1
InChIInChI=1S/C18H34F4N6O2/c1-29-14-8-13(6-7-23-14)25-16-26-15(24-9-11-2-4-12(19)5-3-11)27-17(28-16)30-10-18(20,21)22/h11-17,23-28H,2-10H2,1H3
InChIKeyZVMFAKNGRIQEBH-UHFFFAOYSA-N
XLogP0.63
TPSA90.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 50.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
The IUPAC name of 4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine (CID 140573622) is 4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine.
What is the SMILES notation for 4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
The canonical SMILES for 4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine is COC1CC(NC2NC(NCC3CCC(F)CC3)NC(OCC(F)(F)F)N2)CCN1.
What is the InChIKey of 4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
The InChIKey is ZVMFAKNGRIQEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F4N6O2/c1-29-14-8-13(6-7-23-14)25-16-26-15(24-9-11-2-4-12(19)5-3-11)27-17(28-16)30-10-18(20,21)22/h11-17,23-28H,2-10H2,1H3.
What are the key properties of 4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine has a molecular weight of 442.50 g/mol, XLogP of 0.63, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluorocyclohexyl)methyl]-2-N-(2-methoxypiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine is sourced from PubChem (CID 140573622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).