(21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine

C26H36F3N5 — CID 169254300

IUPAC(21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine
SMILESC[C@H]1/N=C(\N)C2=C(N)C(C=C2)NCCCCCCN2CC(CCC(F)(F)c3cccc1c3F)C2
InChIInChI=1S/C26H36F3N5/c1-17-19-7-6-8-21(23(19)27)26(28,29)12-11-18-15-34(16-18)14-5-3-2-4-13-32-22-10-9-20(24(22)30)25(31)33-17/h6-10,17-18,22,32H,2-5,11-16,30H2,1H3,(H2,31,33)/t17-,22?/m1/s1
InChIKeyQNVTVIZRNJURBY-PLEWWHCXSA-N
MW475.60 g/mol
LogP4.36
Rot. Bonds

About (21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine

(21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine (PubChem CID 169254300) has the molecular formula C26H36F3N5 and a molecular weight of 475.60 g/mol. Its IUPAC name is (21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine.

Molecular Properties

Compound Name(21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine
PubChem CID169254300
Molecular FormulaC26H36F3N5
Molecular Weight475.60 g/mol
Exact Mass475.29
IUPAC Name(21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine
SMILESC[C@H]1/N=C(\N)C2=C(N)C(C=C2)NCCCCCCN2CC(CCC(F)(F)c3cccc1c3F)C2
InChIInChI=1S/C26H36F3N5/c1-17-19-7-6-8-21(23(19)27)26(28,29)12-11-18-15-34(16-18)14-5-3-2-4-13-32-22-10-9-20(24(22)30)25(31)33-17/h6-10,17-18,22,32H,2-5,11-16,30H2,1H3,(H2,31,33)/t17-,22?/m1/s1
InChIKeyQNVTVIZRNJURBY-PLEWWHCXSA-N
XLogP4.36
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine?
The IUPAC name of (21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine (CID 169254300) is (21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine.
What is the SMILES notation for (21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine?
The canonical SMILES for (21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine is C[C@H]1/N=C(\N)C2=C(N)C(C=C2)NCCCCCCN2CC(CCC(F)(F)c3cccc1c3F)C2.
What is the InChIKey of (21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine?
The InChIKey is QNVTVIZRNJURBY-PLEWWHCXSA-N. The full InChI is InChI=1S/C26H36F3N5/c1-17-19-7-6-8-21(23(19)27)26(28,29)12-11-18-15-34(16-18)14-5-3-2-4-13-32-22-10-9-20(24(22)30)25(31)33-17/h6-10,17-18,22,32H,2-5,11-16,30H2,1H3,(H2,31,33)/t17-,22?/m1/s1.
What are the key properties of (21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine?
(21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine has a molecular weight of 475.60 g/mol, XLogP of 4.36, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine is sourced from PubChem (CID 169254300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).