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

C17H14ClF3N4O2 — CID 168862578

IUPAC(1S,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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]c1C2
InChIInChI=1S/C17H14ClF3N4O2/c18-12-5-8(1-3-11(12)17(19,20)21)23-16(27)25-9-2-4-14(25)10-7-22-15(26)24-13(10)6-9/h1,3,5,7,9,14H,2,4,6H2,(H,23,27)(H,22,24,26)/t9-,14+/m1/s1
InChIKeyIWLFSKUEMNOJNS-OTYXRUKQSA-N
MW398.77 g/mol
LogP3.74
Rot. Bonds1

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

(1S,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide (PubChem CID 168862578) has the molecular formula C17H14ClF3N4O2 and a molecular weight of 398.77 g/mol. Its IUPAC name is (1S,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide.

Molecular Properties

Compound Name(1S,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide
PubChem CID168862578
Molecular FormulaC17H14ClF3N4O2
Molecular Weight398.77 g/mol
Exact Mass398.08
IUPAC Name(1S,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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]c1C2
InChIInChI=1S/C17H14ClF3N4O2/c18-12-5-8(1-3-11(12)17(19,20)21)23-16(27)25-9-2-4-14(25)10-7-22-15(26)24-13(10)6-9/h1,3,5,7,9,14H,2,4,6H2,(H,23,27)(H,22,24,26)/t9-,14+/m1/s1
InChIKeyIWLFSKUEMNOJNS-OTYXRUKQSA-N
XLogP3.74
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,9S)-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 168862796
(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
N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 166356451
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862503
N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862490
(1R,9S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862401
N-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862450
5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862534
N-(3,4-dichlorophenyl)-5-hydroxy-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862698
N-(3,4-dichlorophenyl)-6-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862600
(1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862643
(1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862552

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide?
The IUPAC name of (1S,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide (CID 168862578) is (1S,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide?
The canonical SMILES for (1S,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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]c1C2.
What is the InChIKey of (1S,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide?
The InChIKey is IWLFSKUEMNOJNS-OTYXRUKQSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2/c18-12-5-8(1-3-11(12)17(19,20)21)23-16(27)25-9-2-4-14(25)10-7-22-15(26)24-13(10)6-9/h1,3,5,7,9,14H,2,4,6H2,(H,23,27)(H,22,24,26)/t9-,14+/m1/s1.
What are the key properties of (1S,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide?
(1S,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide has a molecular weight of 398.77 g/mol, XLogP of 3.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-N-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxo-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-12-carboxamide is sourced from PubChem (CID 168862578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).