(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C19H18ClF3N4O — CID 118107252

IUPAC(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccccc1CCC(F)(F)F)N1c2nc(Cl)ccc2N2CC[C@H]1C2
InChIInChI=1S/C19H18ClF3N4O/c20-16-6-5-15-17(25-16)27(13-8-10-26(15)11-13)18(28)24-14-4-2-1-3-12(14)7-9-19(21,22)23/h1-6,13H,7-11H2,(H,24,28)/t13-/m0/s1
InChIKeyAWPKOMIURSWPHT-ZDUSSCGKSA-N
MW410.83 g/mol
LogP4.86
Rot. Bonds3

About (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107252) has the molecular formula C19H18ClF3N4O and a molecular weight of 410.83 g/mol. Its IUPAC name is (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118107252
Molecular FormulaC19H18ClF3N4O
Molecular Weight410.83 g/mol
Exact Mass410.11
IUPAC Name(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccccc1CCC(F)(F)F)N1c2nc(Cl)ccc2N2CC[C@H]1C2
InChIInChI=1S/C19H18ClF3N4O/c20-16-6-5-15-17(25-16)27(13-8-10-26(15)11-13)18(28)24-14-4-2-1-3-12(14)7-9-19(21,22)23/h1-6,13H,7-11H2,(H,24,28)/t13-/m0/s1
InChIKeyAWPKOMIURSWPHT-ZDUSSCGKSA-N
XLogP4.86
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118107252) is (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccccc1CCC(F)(F)F)N1c2nc(Cl)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is AWPKOMIURSWPHT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18ClF3N4O/c20-16-6-5-15-17(25-16)27(13-8-10-26(15)11-13)18(28)24-14-4-2-1-3-12(14)7-9-19(21,22)23/h1-6,13H,7-11H2,(H,24,28)/t13-/m0/s1.
What are the key properties of (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 410.83 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118107252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).