N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C16H13ClF3NO3 — CID 2966122

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C16H13ClF3NO3/c17-9-2-1-7(16(18,19)20)5-10(9)21-14(22)12-6-3-8-11(4-6)24-15(23)13(8)12/h1-2,5-6,8,11-13H,3-4H2,(H,21,22)
InChIKeyMPJINENFQNGJBG-UHFFFAOYSA-N
MW359.73 g/mol
LogP3.49
Rot. Bonds2

About N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 2966122) has the molecular formula C16H13ClF3NO3 and a molecular weight of 359.73 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID2966122
Molecular FormulaC16H13ClF3NO3
Molecular Weight359.73 g/mol
Exact Mass359.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C16H13ClF3NO3/c17-9-2-1-7(16(18,19)20)5-10(9)21-14(22)12-6-3-8-11(4-6)24-15(23)13(8)12/h1-2,5-6,8,11-13H,3-4H2,(H,21,22)
InChIKeyMPJINENFQNGJBG-UHFFFAOYSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2980868
(1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98188355
(1R,3R,6S,7R,9R)-5-oxo-N-[3-(trifluoromethyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11881769
(1R,3R,6S,7S,9S)-N-(3-chloro-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 21174750
(1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11899881
N-(3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497078
(1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715205
(1R,3R,6S,7S,9R)-N-(2-benzoyl-4-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 18555606
(1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2237262
(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
(1S,3S,6S,7R,9S)-N-(4-iodophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525375
(1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11871192

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 2966122) is N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1C2CC3OC(=O)C1C3C2.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is MPJINENFQNGJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO3/c17-9-2-1-7(16(18,19)20)5-10(9)21-14(22)12-6-3-8-11(4-6)24-15(23)13(8)12/h1-2,5-6,8,11-13H,3-4H2,(H,21,22).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 359.73 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 2966122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).