N-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide

C20H36F4N6O2 — CID 140573717

IUPACN-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCCC(NC2NC(NCC3CCC(F)CC3)NC(OCC(F)(F)F)N2)C1
InChIInChI=1S/C20H36F4N6O2/c1-12(31)26-15-3-2-4-16(9-15)27-18-28-17(25-10-13-5-7-14(21)8-6-13)29-19(30-18)32-11-20(22,23)24/h13-19,25,27-30H,2-11H2,1H3,(H,26,31)
InChIKeyKMHKFJKXKKBNRO-UHFFFAOYSA-N
MW468.54 g/mol
LogP1.35
Rot. Bonds8

About N-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide

N-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide (PubChem CID 140573717) has the molecular formula C20H36F4N6O2 and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide
PubChem CID140573717
Molecular FormulaC20H36F4N6O2
Molecular Weight468.54 g/mol
Exact Mass468.28
IUPAC NameN-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCCC(NC2NC(NCC3CCC(F)CC3)NC(OCC(F)(F)F)N2)C1
InChIInChI=1S/C20H36F4N6O2/c1-12(31)26-15-3-2-4-16(9-15)27-18-28-17(25-10-13-5-7-14(21)8-6-13)29-19(30-18)32-11-20(22,23)24/h13-19,25,27-30H,2-11H2,1H3,(H,26,31)
InChIKeyKMHKFJKXKKBNRO-UHFFFAOYSA-N
XLogP1.35
TPSA98.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 51.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide (CID 140573717) is N-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCCC(NC2NC(NCC3CCC(F)CC3)NC(OCC(F)(F)F)N2)C1.
What is the InChIKey of N-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is KMHKFJKXKKBNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F4N6O2/c1-12(31)26-15-3-2-4-16(9-15)27-18-28-17(25-10-13-5-7-14(21)8-6-13)29-19(30-18)32-11-20(22,23)24/h13-19,25,27-30H,2-11H2,1H3,(H,26,31).
What are the key properties of N-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide?
N-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 468.54 g/mol, XLogP of 1.35, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 140573717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).