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-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol

C22H22ClF3N4O — CID 71008098

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-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H22ClF3N4O/c1-21(31,13-4-5-18(27-10-13)22(24,25)26)12-30-17-6-8-29-7-2-3-16(29)19(17)15-9-14(23)11-28-20(15)30/h4-5,9-11,16,31H,2-3,6-8,12H2,1H3
InChIKeyWOSFIHUZXWYNNT-UHFFFAOYSA-N
MW450.89 g/mol
LogP4.70
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-[6-(trifluoromethyl)-3-pyridinyl]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-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol (PubChem CID 71008098) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 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-[6-(trifluoromethyl)-3-pyridinyl]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-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol
PubChem CID71008098
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
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-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H22ClF3N4O/c1-21(31,13-4-5-18(27-10-13)22(24,25)26)12-30-17-6-8-29-7-2-3-16(29)19(17)15-9-14(23)11-28-20(15)30/h4-5,9-11,16,31H,2-3,6-8,12H2,1H3
InChIKeyWOSFIHUZXWYNNT-UHFFFAOYSA-N
XLogP4.70
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[6-(trifluoromethyl)-3-pyridinyl]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-[6-(trifluoromethyl)-3-pyridinyl]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-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol (CID 71008098) 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-[6-(trifluoromethyl)-3-pyridinyl]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-[6-(trifluoromethyl)-3-pyridinyl]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-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol is CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(C(F)(F)F)nc1.
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-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol?
The InChIKey is WOSFIHUZXWYNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O/c1-21(31,13-4-5-18(27-10-13)22(24,25)26)12-30-17-6-8-29-7-2-3-16(29)19(17)15-9-14(23)11-28-20(15)30/h4-5,9-11,16,31H,2-3,6-8,12H2,1H3.
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-[6-(trifluoromethyl)-3-pyridinyl]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-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol has a molecular weight of 450.89 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 71008098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).