(1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

C18H13ClF5N3O — CID 168862573

IUPAC(1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)c(Cl)cc1F)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIInChI=1S/C18H13ClF5N3O/c19-12-7-13(20)14(6-11(12)18(22,23)24)26-17(28)27-8-1-2-15(27)9-3-4-25-16(21)10(9)5-8/h3-4,6-8,15H,1-2,5H2,(H,26,28)/t8-,15+/m0/s1
InChIKeyQTTIXHPKUOBOKX-VXJOIVPMSA-N
MW417.77 g/mol
LogP5.33
Rot. Bonds1

About (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

(1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (PubChem CID 168862573) has the molecular formula C18H13ClF5N3O and a molecular weight of 417.77 g/mol. Its IUPAC name is (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
PubChem CID168862573
Molecular FormulaC18H13ClF5N3O
Molecular Weight417.77 g/mol
Exact Mass417.07
IUPAC Name(1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)c(Cl)cc1F)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIInChI=1S/C18H13ClF5N3O/c19-12-7-13(20)14(6-11(12)18(22,23)24)26-17(28)27-8-1-2-15(27)9-3-4-25-16(21)10(9)5-8/h3-4,6-8,15H,1-2,5H2,(H,26,28)/t8-,15+/m0/s1
InChIKeyQTTIXHPKUOBOKX-VXJOIVPMSA-N
XLogP5.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.77
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (CID 168862573) is (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is O=C(Nc1cc(C(F)(F)F)c(Cl)cc1F)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2.
What is the InChIKey of (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is QTTIXHPKUOBOKX-VXJOIVPMSA-N. The full InChI is InChI=1S/C18H13ClF5N3O/c19-12-7-13(20)14(6-11(12)18(22,23)24)26-17(28)27-8-1-2-15(27)9-3-4-25-16(21)10(9)5-8/h3-4,6-8,15H,1-2,5H2,(H,26,28)/t8-,15+/m0/s1.
What are the key properties of (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
(1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 417.77 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 168862573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).