4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine

C23H42F4N6O2 — CID 140573595

IUPAC4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine
SMILESFC1CCC(CNC2NC(NC3CCCC(CN4CCOCC4)C3)NC(OCC(F)(F)F)N2)CC1
InChIInChI=1S/C23H42F4N6O2/c24-18-6-4-16(5-7-18)13-28-20-30-21(32-22(31-20)35-15-23(25,26)27)29-19-3-1-2-17(12-19)14-33-8-10-34-11-9-33/h16-22,28-32H,1-15H2
InChIKeyJGYRNRGPFLJCTH-UHFFFAOYSA-N
MW510.62 g/mol
LogP1.80
Rot. Bonds9

About 4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine

4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine (PubChem CID 140573595) has the molecular formula C23H42F4N6O2 and a molecular weight of 510.62 g/mol. Its IUPAC name is 4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine
PubChem CID140573595
Molecular FormulaC23H42F4N6O2
Molecular Weight510.62 g/mol
Exact Mass510.33
IUPAC Name4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine
SMILESFC1CCC(CNC2NC(NC3CCCC(CN4CCOCC4)C3)NC(OCC(F)(F)F)N2)CC1
InChIInChI=1S/C23H42F4N6O2/c24-18-6-4-16(5-7-18)13-28-20-30-21(32-22(31-20)35-15-23(25,26)27)29-19-3-1-2-17(12-19)14-33-8-10-34-11-9-33/h16-22,28-32H,1-15H2
InChIKeyJGYRNRGPFLJCTH-UHFFFAOYSA-N
XLogP1.80
TPSA81.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
The IUPAC name of 4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine (CID 140573595) is 4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-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-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
The canonical SMILES for 4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine is FC1CCC(CNC2NC(NC3CCCC(CN4CCOCC4)C3)NC(OCC(F)(F)F)N2)CC1.
What is the InChIKey of 4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
The InChIKey is JGYRNRGPFLJCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42F4N6O2/c24-18-6-4-16(5-7-18)13-28-20-30-21(32-22(31-20)35-15-23(25,26)27)29-19-3-1-2-17(12-19)14-33-8-10-34-11-9-33/h16-22,28-32H,1-15H2.
What are the key properties of 4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine has a molecular weight of 510.62 g/mol, XLogP of 1.80, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluorocyclohexyl)methyl]-2-N-[3-(morpholin-4-ylmethyl)cyclohexyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine is sourced from PubChem (CID 140573595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).