14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene

C21H20ClF3N4 — CID 71007991

IUPAC14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
SMILESFC(F)(F)c1ccc(CCn2c3c(c4cc(Cl)cnc42)C2CCCN2CC3)cn1
InChIInChI=1S/C21H20ClF3N4/c22-14-10-15-19-16-2-1-7-28(16)8-6-17(19)29(20(15)27-12-14)9-5-13-3-4-18(26-11-13)21(23,24)25/h3-4,10-12,16H,1-2,5-9H2
InChIKeyVNVXIHQIXUOZOR-UHFFFAOYSA-N
MW420.87 g/mol
LogP5.04
Rot. Bonds3

About 14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene

14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene (PubChem CID 71007991) has the molecular formula C21H20ClF3N4 and a molecular weight of 420.87 g/mol. Its IUPAC name is 14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene.

Molecular Properties

Compound Name14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
PubChem CID71007991
Molecular FormulaC21H20ClF3N4
Molecular Weight420.87 g/mol
Exact Mass420.13
IUPAC Name14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
SMILESFC(F)(F)c1ccc(CCn2c3c(c4cc(Cl)cnc42)C2CCCN2CC3)cn1
InChIInChI=1S/C21H20ClF3N4/c22-14-10-15-19-16-2-1-7-28(16)8-6-17(19)29(20(15)27-12-14)9-5-13-3-4-18(26-11-13)21(23,24)25/h3-4,10-12,16H,1-2,5-9H2
InChIKeyVNVXIHQIXUOZOR-UHFFFAOYSA-N
XLogP5.04
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.87
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?
The IUPAC name of 14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene (CID 71007991) is 14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene.
What is the SMILES notation for 14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?
The canonical SMILES for 14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene is FC(F)(F)c1ccc(CCn2c3c(c4cc(Cl)cnc42)C2CCCN2CC3)cn1.
What is the InChIKey of 14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?
The InChIKey is VNVXIHQIXUOZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4/c22-14-10-15-19-16-2-1-7-28(16)8-6-17(19)29(20(15)27-12-14)9-5-13-3-4-18(26-11-13)21(23,24)25/h3-4,10-12,16H,1-2,5-9H2.
What are the key properties of 14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?
14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene has a molecular weight of 420.87 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-10-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene is sourced from PubChem (CID 71007991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).