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

C17H31ClF4N6O — CID 140573822

IUPAC2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine
SMILESFC1CCC(CNC2NC(NC3CCNC(Cl)C3)NC(OCC(F)(F)F)N2)CC1
InChIInChI=1S/C17H31ClF4N6O/c18-13-7-12(5-6-23-13)25-15-26-14(24-8-10-1-3-11(19)4-2-10)27-16(28-15)29-9-17(20,21)22/h10-16,23-28H,1-9H2
InChIKeyFMDODRZLXWWMSN-UHFFFAOYSA-N
MW446.92 g/mol
LogP1.22
Rot. Bonds7

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

2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine (PubChem CID 140573822) has the molecular formula C17H31ClF4N6O and a molecular weight of 446.92 g/mol. Its IUPAC name is 2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine
PubChem CID140573822
Molecular FormulaC17H31ClF4N6O
Molecular Weight446.92 g/mol
Exact Mass446.22
IUPAC Name2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine
SMILESFC1CCC(CNC2NC(NC3CCNC(Cl)C3)NC(OCC(F)(F)F)N2)CC1
InChIInChI=1S/C17H31ClF4N6O/c18-13-7-12(5-6-23-13)25-15-26-14(24-8-10-1-3-11(19)4-2-10)27-16(28-15)29-9-17(20,21)22/h10-16,23-28H,1-9H2
InChIKeyFMDODRZLXWWMSN-UHFFFAOYSA-N
XLogP1.22
TPSA81.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.92
LogP ≤ 51.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
The IUPAC name of 2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine (CID 140573822) is 2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine.
What is the SMILES notation for 2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
The canonical SMILES for 2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine is FC1CCC(CNC2NC(NC3CCNC(Cl)C3)NC(OCC(F)(F)F)N2)CC1.
What is the InChIKey of 2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
The InChIKey is FMDODRZLXWWMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31ClF4N6O/c18-13-7-12(5-6-23-13)25-15-26-14(24-8-10-1-3-11(19)4-2-10)27-16(28-15)29-9-17(20,21)22/h10-16,23-28H,1-9H2.
What are the key properties of 2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine?
2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine has a molecular weight of 446.92 g/mol, XLogP of 1.22, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine is sourced from PubChem (CID 140573822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).