(9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C20H18ClF3N4O — CID 121350684

IUPAC(9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(NC1CC1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C20H18ClF3N4O/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)/t14-/m0/s1
InChIKeyUSVSESPUBWNHDL-AWEZNQCLSA-N
MW422.84 g/mol
LogP4.69
Rot. Bonds2

About (9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350684) has the molecular formula C20H18ClF3N4O and a molecular weight of 422.84 g/mol. Its IUPAC name is (9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121350684
Molecular FormulaC20H18ClF3N4O
Molecular Weight422.84 g/mol
Exact Mass422.11
IUPAC Name(9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(NC1CC1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C20H18ClF3N4O/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)/t14-/m0/s1
InChIKeyUSVSESPUBWNHDL-AWEZNQCLSA-N
XLogP4.69
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350684) is (9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(NC1CC1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is USVSESPUBWNHDL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18ClF3N4O/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)/t14-/m0/s1.
What are the key properties of (9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 422.84 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121350684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).