5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

C19H19F3N4O5 — CID 155212530

IUPAC5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C#N)c3)o2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4O3.C2HF3O2/c1-23-10-14-6-13(8-19-14)21-16(22)17-20-9-15(24-17)12-4-2-3-11(5-12)7-18;3-2(4,5)1(6)7/h2-5,9,13-14,19H,6,8,10H2,1H3,(H,21,22);(H,6,7)/t13-,14+;/m1./s1
InChIKeyADZRVHKZMIIMHK-DFQHDRSWSA-N
MW440.38 g/mol
LogP1.95
Rot. Bonds5

About 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155212530) has the molecular formula C19H19F3N4O5 and a molecular weight of 440.38 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155212530
Molecular FormulaC19H19F3N4O5
Molecular Weight440.38 g/mol
Exact Mass440.13
IUPAC Name5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C#N)c3)o2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4O3.C2HF3O2/c1-23-10-14-6-13(8-19-14)21-16(22)17-20-9-15(24-17)12-4-2-3-11(5-12)7-18;3-2(4,5)1(6)7/h2-5,9,13-14,19H,6,8,10H2,1H3,(H,21,22);(H,6,7)/t13-,14+;/m1./s1
InChIKeyADZRVHKZMIIMHK-DFQHDRSWSA-N
XLogP1.95
TPSA137.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155212530) is 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is COC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C#N)c3)o2)CN1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ADZRVHKZMIIMHK-DFQHDRSWSA-N. The full InChI is InChI=1S/C17H18N4O3.C2HF3O2/c1-23-10-14-6-13(8-19-14)21-16(22)17-20-9-15(24-17)12-4-2-3-11(5-12)7-18;3-2(4,5)1(6)7/h2-5,9,13-14,19H,6,8,10H2,1H3,(H,21,22);(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 440.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155212530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).