4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride

C20H19Cl2F3N4O — CID 121350680

IUPAC4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride
SMILESCl.O=C(NC1CC1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC1C2
InChIInChI=1S/C20H18ClF3N4O.ClH/c21-15-9-16-18(26-17(15)11-2-1-3-12(8-11)20(22,23)24)28(14-6-7-27(16)10-14)19(29)25-13-4-5-13;/h1-3,8-9,13-14H,4-7,10H2,(H,25,29);1H
InChIKeyLVXBOQZCGIQFJL-UHFFFAOYSA-N
MW459.30 g/mol
LogP5.11
Rot. Bonds2

About 4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride

4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride (PubChem CID 121350680) has the molecular formula C20H19Cl2F3N4O and a molecular weight of 459.30 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride
PubChem CID121350680
Molecular FormulaC20H19Cl2F3N4O
Molecular Weight459.30 g/mol
Exact Mass458.09
IUPAC Name4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride
SMILESCl.O=C(NC1CC1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC1C2
InChIInChI=1S/C20H18ClF3N4O.ClH/c21-15-9-16-18(26-17(15)11-2-1-3-12(8-11)20(22,23)24)28(14-6-7-27(16)10-14)19(29)25-13-4-5-13;/h1-3,8-9,13-14H,4-7,10H2,(H,25,29);1H
InChIKeyLVXBOQZCGIQFJL-UHFFFAOYSA-N
XLogP5.11
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.30
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride?
The IUPAC name of 4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride (CID 121350680) is 4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride?
The canonical SMILES for 4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride is Cl.O=C(NC1CC1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC1C2.
What is the InChIKey of 4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride?
The InChIKey is LVXBOQZCGIQFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O.ClH/c21-15-9-16-18(26-17(15)11-2-1-3-12(8-11)20(22,23)24)28(14-6-7-27(16)10-14)19(29)25-13-4-5-13;/h1-3,8-9,13-14H,4-7,10H2,(H,25,29);1H.
What are the key properties of 4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride?
4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride has a molecular weight of 459.30 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride is sourced from PubChem (CID 121350680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).