(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C13H10ClF3N2O2 — CID 146042710

IUPAC(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESO=C1N[C@H]2C[C@@H]1N(C(=O)c1cc(C(F)(F)F)ccc1Cl)C2
InChIInChI=1S/C13H10ClF3N2O2/c14-9-2-1-6(13(15,16)17)3-8(9)12(21)19-5-7-4-10(19)11(20)18-7/h1-3,7,10H,4-5H2,(H,18,20)/t7-,10-/m0/s1
InChIKeyBAZBYCNZBBXRLW-XVKPBYJWSA-N
MW318.68 g/mol
LogP2.07
Rot. Bonds1

About (1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 146042710) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is (1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID146042710
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESO=C1N[C@H]2C[C@@H]1N(C(=O)c1cc(C(F)(F)F)ccc1Cl)C2
InChIInChI=1S/C13H10ClF3N2O2/c14-9-2-1-6(13(15,16)17)3-8(9)12(21)19-5-7-4-10(19)11(20)18-7/h1-3,7,10H,4-5H2,(H,18,20)/t7-,10-/m0/s1
InChIKeyBAZBYCNZBBXRLW-XVKPBYJWSA-N
XLogP2.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 146042710) is (1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is O=C1N[C@H]2C[C@@H]1N(C(=O)c1cc(C(F)(F)F)ccc1Cl)C2.
What is the InChIKey of (1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is BAZBYCNZBBXRLW-XVKPBYJWSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c14-9-2-1-6(13(15,16)17)3-8(9)12(21)19-5-7-4-10(19)11(20)18-7/h1-3,7,10H,4-5H2,(H,18,20)/t7-,10-/m0/s1.
What are the key properties of (1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 318.68 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 146042710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).