N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid

C23H20F4N4O5 — CID 175985983

IUPACN-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4CNC4)c(F)c3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19FN4O3.C2HF3O2/c1-26-18-8-13(4-5-19(18)29-21(26)28)12-2-3-14(17(22)7-12)6-16(9-23)25-20(27)15-10-24-11-15;3-2(4,5)1(6)7/h2-5,7-8,15-16,24H,6,10-11H2,1H3,(H,25,27);(H,6,7)/t16-;/m0./s1
InChIKeyKPQMNAIWMPEMSZ-NTISSMGPSA-N
MW508.43 g/mol
LogP2.34
Rot. Bonds5

About N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175985983) has the molecular formula C23H20F4N4O5 and a molecular weight of 508.43 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175985983
Molecular FormulaC23H20F4N4O5
Molecular Weight508.43 g/mol
Exact Mass508.14
IUPAC NameN-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4CNC4)c(F)c3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19FN4O3.C2HF3O2/c1-26-18-8-13(4-5-19(18)29-21(26)28)12-2-3-14(17(22)7-12)6-16(9-23)25-20(27)15-10-24-11-15;3-2(4,5)1(6)7/h2-5,7-8,15-16,24H,6,10-11H2,1H3,(H,25,27);(H,6,7)/t16-;/m0./s1
InChIKeyKPQMNAIWMPEMSZ-NTISSMGPSA-N
XLogP2.34
TPSA137.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 175985983) is N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4CNC4)c(F)c3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KPQMNAIWMPEMSZ-NTISSMGPSA-N. The full InChI is InChI=1S/C21H19FN4O3.C2HF3O2/c1-26-18-8-13(4-5-19(18)29-21(26)28)12-2-3-14(17(22)7-12)6-16(9-23)25-20(27)15-10-24-11-15;3-2(4,5)1(6)7/h2-5,7-8,15-16,24H,6,10-11H2,1H3,(H,25,27);(H,6,7)/t16-;/m0./s1.
What are the key properties of N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 508.43 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175985983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).