21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol

C21H18F6N4O2 — CID 169137402

IUPAC21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCCc1ccccc1-2
InChIInChI=1S/C21H18F6N4O2/c22-20(23,24)13-10-14(28)16-17-30-31-18(33-17)19(32,21(25,26)27)9-5-1-2-6-11-7-3-4-8-12(11)15(13)29-16/h3-4,7-8,10,32H,1-2,5-6,9,28H2
InChIKeyUJFJZPWHDAQLPY-UHFFFAOYSA-N
MW472.39 g/mol
LogP5.27
Rot. Bonds

About 21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol

21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol (PubChem CID 169137402) has the molecular formula C21H18F6N4O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is 21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol.

Molecular Properties

Compound Name21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol
PubChem CID169137402
Molecular FormulaC21H18F6N4O2
Molecular Weight472.39 g/mol
Exact Mass472.13
IUPAC Name21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCCc1ccccc1-2
InChIInChI=1S/C21H18F6N4O2/c22-20(23,24)13-10-14(28)16-17-30-31-18(33-17)19(32,21(25,26)27)9-5-1-2-6-11-7-3-4-8-12(11)15(13)29-16/h3-4,7-8,10,32H,1-2,5-6,9,28H2
InChIKeyUJFJZPWHDAQLPY-UHFFFAOYSA-N
XLogP5.27
TPSA98.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol with MolForge

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Related Compounds

17-amino-13-oxo-6,15-bis(trifluoromethyl)-19-oxa-13λ4-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 162726653
17-amino-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,13-diol
CID 169137202
(6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 163377299
17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one;1-ethyl-4-fluorobenzene
CID 169137108
(6R)-17-amino-12-(2,2-dimethylpropyl)-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137414
(6R)-17-amino-12-(cyclopropylmethyl)-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137123
17-amino-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,11-diol
CID 162726675
CID 162726841
CID 162726841
(6R)-17-amino-12-(4-tert-butylcyclohexyl)-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137046
17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169136836
(6R)-17-amino-12-[(3-cyclopropylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169136871
17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one
CID 169136745

Frequently Asked Questions

What is the IUPAC name of 21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol?
The IUPAC name of 21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol (CID 169137402) is 21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol.
What is the SMILES notation for 21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol?
The canonical SMILES for 21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCCc1ccccc1-2.
What is the InChIKey of 21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol?
The InChIKey is UJFJZPWHDAQLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O2/c22-20(23,24)13-10-14(28)16-17-30-31-18(33-17)19(32,21(25,26)27)9-5-1-2-6-11-7-3-4-8-12(11)15(13)29-16/h3-4,7-8,10,32H,1-2,5-6,9,28H2.
What are the key properties of 21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol?
21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol has a molecular weight of 472.39 g/mol, XLogP of 5.27, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol is sourced from PubChem (CID 169137402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).