1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol

C23H23ClF3N3O — CID 71008461

IUPAC1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23ClF3N3O/c1-22(31,14-4-6-15(7-5-14)23(25,26)27)13-30-19-8-10-29-9-2-3-18(29)20(19)17-11-16(24)12-28-21(17)30/h4-7,11-12,18,31H,2-3,8-10,13H2,1H3
InChIKeyRRQKDZXEJNPCHH-UHFFFAOYSA-N
MW449.90 g/mol
LogP5.31
Rot. Bonds3

About 1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol

1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 71008461) has the molecular formula C23H23ClF3N3O and a molecular weight of 449.90 g/mol. Its IUPAC name is 1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol
PubChem CID71008461
Molecular FormulaC23H23ClF3N3O
Molecular Weight449.90 g/mol
Exact Mass449.15
IUPAC Name1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23ClF3N3O/c1-22(31,14-4-6-15(7-5-14)23(25,26)27)13-30-19-8-10-29-9-2-3-18(29)20(19)17-11-16(24)12-28-21(17)30/h4-7,11-12,18,31H,2-3,8-10,13H2,1H3
InChIKeyRRQKDZXEJNPCHH-UHFFFAOYSA-N
XLogP5.31
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.90
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of 1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol (CID 71008461) is 1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for 1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for 1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol is CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is RRQKDZXEJNPCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O/c1-22(31,14-4-6-15(7-5-14)23(25,26)27)13-30-19-8-10-29-9-2-3-18(29)20(19)17-11-16(24)12-28-21(17)30/h4-7,11-12,18,31H,2-3,8-10,13H2,1H3.
What are the key properties of 1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol?
1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 449.90 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 71008461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).