N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide

C20H17F3N4O3 — CID 170451391

IUPACN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(COC(F)(F)F)cc12
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)30-10-11-1-2-16-15(5-11)14(3-4-25-16)19(29)26-9-18(28)27-13(8-24)6-12-7-17(12)27/h1-5,12-13,17H,6-7,9-10H2,(H,26,29)/t12-,13+,17+/m1/s1
InChIKeyDVVKFEHHXNTMBW-IGCXYCKISA-N
MW418.38 g/mol
LogP2.51
Rot. Bonds5

About N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide

N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide (PubChem CID 170451391) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide
PubChem CID170451391
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(COC(F)(F)F)cc12
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)30-10-11-1-2-16-15(5-11)14(3-4-25-16)19(29)26-9-18(28)27-13(8-24)6-12-7-17(12)27/h1-5,12-13,17H,6-7,9-10H2,(H,26,29)/t12-,13+,17+/m1/s1
InChIKeyDVVKFEHHXNTMBW-IGCXYCKISA-N
XLogP2.51
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide (CID 170451391) is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(COC(F)(F)F)cc12.
What is the InChIKey of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide?
The InChIKey is DVVKFEHHXNTMBW-IGCXYCKISA-N. The full InChI is InChI=1S/C20H17F3N4O3/c21-20(22,23)30-10-11-1-2-16-15(5-11)14(3-4-25-16)19(29)26-9-18(28)27-13(8-24)6-12-7-17(12)27/h1-5,12-13,17H,6-7,9-10H2,(H,26,29)/t12-,13+,17+/m1/s1.
What are the key properties of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide?
N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide has a molecular weight of 418.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(trifluoromethoxymethyl)quinoline-4-carboxamide is sourced from PubChem (CID 170451391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).