(1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide

C17H13ClF3N5O3 — CID 168862383

IUPAC(1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1[C@@H]2CC[C@H]1c1cnc(=O)[nH]c1/C2=N/O
InChIInChI=1S/C17H13ClF3N5O3/c18-10-5-7(1-2-9(10)17(19,20)21)23-16(28)26-11-3-4-12(26)14(25-29)13-8(11)6-22-15(27)24-13/h1-2,5-6,11-12,29H,3-4H2,(H,23,28)(H,22,24,27)/b25-14+/t11-,12+/m0/s1
InChIKeyYWGMRTPWJGHVNO-ASLBQZEQSA-N
MW427.77 g/mol
LogP3.37
Rot. Bonds1

About (1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide

(1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide (PubChem CID 168862383) has the molecular formula C17H13ClF3N5O3 and a molecular weight of 427.77 g/mol. Its IUPAC name is (1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide.

Molecular Properties

Compound Name(1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide
PubChem CID168862383
Molecular FormulaC17H13ClF3N5O3
Molecular Weight427.77 g/mol
Exact Mass427.07
IUPAC Name(1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1[C@@H]2CC[C@H]1c1cnc(=O)[nH]c1/C2=N/O
InChIInChI=1S/C17H13ClF3N5O3/c18-10-5-7(1-2-9(10)17(19,20)21)23-16(28)26-11-3-4-12(26)14(25-29)13-8(11)6-22-15(27)24-13/h1-2,5-6,11-12,29H,3-4H2,(H,23,28)(H,22,24,27)/b25-14+/t11-,12+/m0/s1
InChIKeyYWGMRTPWJGHVNO-ASLBQZEQSA-N
XLogP3.37
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.77
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide?
The IUPAC name of (1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide (CID 168862383) is (1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide.
What is the SMILES notation for (1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide?
The canonical SMILES for (1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1[C@@H]2CC[C@H]1c1cnc(=O)[nH]c1/C2=N/O.
What is the InChIKey of (1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide?
The InChIKey is YWGMRTPWJGHVNO-ASLBQZEQSA-N. The full InChI is InChI=1S/C17H13ClF3N5O3/c18-10-5-7(1-2-9(10)17(19,20)21)23-16(28)26-11-3-4-12(26)14(25-29)13-8(11)6-22-15(27)24-13/h1-2,5-6,11-12,29H,3-4H2,(H,23,28)(H,22,24,27)/b25-14+/t11-,12+/m0/s1.
What are the key properties of (1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide?
(1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide has a molecular weight of 427.77 g/mol, XLogP of 3.37, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8E,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-8-hydroxyimino-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide is sourced from PubChem (CID 168862383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).