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

C20H22F3N5O4 — CID 155212615

IUPAC5-(3-cyanophenyl)-N-[(3R,5S)-5-[(dimethylamino)methyl]pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C#N)c3)o2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O2.C2HF3O2/c1-23(2)11-15-7-14(9-20-15)22-17(24)18-21-10-16(25-18)13-5-3-4-12(6-13)8-19;3-2(4,5)1(6)7/h3-6,10,14-15,20H,7,9,11H2,1-2H3,(H,22,24);(H,6,7)/t14-,15+;/m1./s1
InChIKeyKDPXPWYTZMINBZ-LIOBNPLQSA-N
MW453.42 g/mol
LogP1.87
Rot. Bonds5

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

5-(3-cyanophenyl)-N-[(3R,5S)-5-[(dimethylamino)methyl]pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155212615) has the molecular formula C20H22F3N5O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-N-[(3R,5S)-5-[(dimethylamino)methyl]pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-cyanophenyl)-N-[(3R,5S)-5-[(dimethylamino)methyl]pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155212615
Molecular FormulaC20H22F3N5O4
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name5-(3-cyanophenyl)-N-[(3R,5S)-5-[(dimethylamino)methyl]pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C#N)c3)o2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O2.C2HF3O2/c1-23(2)11-15-7-14(9-20-15)22-17(24)18-21-10-16(25-18)13-5-3-4-12(6-13)8-19;3-2(4,5)1(6)7/h3-6,10,14-15,20H,7,9,11H2,1-2H3,(H,22,24);(H,6,7)/t14-,15+;/m1./s1
InChIKeyKDPXPWYTZMINBZ-LIOBNPLQSA-N
XLogP1.87
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 51.87
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-[(dimethylamino)methyl]pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-cyanophenyl)-N-[(3R,5S)-5-[(dimethylamino)methyl]pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155212615) is 5-(3-cyanophenyl)-N-[(3R,5S)-5-[(dimethylamino)methyl]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-[(dimethylamino)methyl]pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-cyanophenyl)-N-[(3R,5S)-5-[(dimethylamino)methyl]pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C[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-[(dimethylamino)methyl]pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KDPXPWYTZMINBZ-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H21N5O2.C2HF3O2/c1-23(2)11-15-7-14(9-20-15)22-17(24)18-21-10-16(25-18)13-5-3-4-12(6-13)8-19;3-2(4,5)1(6)7/h3-6,10,14-15,20H,7,9,11H2,1-2H3,(H,22,24);(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of 5-(3-cyanophenyl)-N-[(3R,5S)-5-[(dimethylamino)methyl]pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(3-cyanophenyl)-N-[(3R,5S)-5-[(dimethylamino)methyl]pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.42 g/mol, XLogP of 1.87, 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-[(dimethylamino)methyl]pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155212615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).