5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide

C20H19F3N6O4 — CID 176616004

IUPAC5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESCOc1ccccc1-c1cnc(C(=O)N[C@@H]2C[C@@H](Cn3ccnn3)N(C(=O)C(F)(F)F)C2)o1
InChIInChI=1S/C20H19F3N6O4/c1-32-15-5-3-2-4-14(15)16-9-24-18(33-16)17(30)26-12-8-13(11-28-7-6-25-27-28)29(10-12)19(31)20(21,22)23/h2-7,9,12-13H,8,10-11H2,1H3,(H,26,30)/t12-,13+/m1/s1
InChIKeyZJRCRLVQMUMYBU-OLZOCXBDSA-N
MW464.40 g/mol
LogP1.90
Rot. Bonds6

About 5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide

5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (PubChem CID 176616004) has the molecular formula C20H19F3N6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
PubChem CID176616004
Molecular FormulaC20H19F3N6O4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Name5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESCOc1ccccc1-c1cnc(C(=O)N[C@@H]2C[C@@H](Cn3ccnn3)N(C(=O)C(F)(F)F)C2)o1
InChIInChI=1S/C20H19F3N6O4/c1-32-15-5-3-2-4-14(15)16-9-24-18(33-16)17(30)26-12-8-13(11-28-7-6-25-27-28)29(10-12)19(31)20(21,22)23/h2-7,9,12-13H,8,10-11H2,1H3,(H,26,30)/t12-,13+/m1/s1
InChIKeyZJRCRLVQMUMYBU-OLZOCXBDSA-N
XLogP1.90
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (CID 176616004) is 5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is COc1ccccc1-c1cnc(C(=O)N[C@@H]2C[C@@H](Cn3ccnn3)N(C(=O)C(F)(F)F)C2)o1.
What is the InChIKey of 5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is ZJRCRLVQMUMYBU-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H19F3N6O4/c1-32-15-5-3-2-4-14(15)16-9-24-18(33-16)17(30)26-12-8-13(11-28-7-6-25-27-28)29(10-12)19(31)20(21,22)23/h2-7,9,12-13H,8,10-11H2,1H3,(H,26,30)/t12-,13+/m1/s1.
What are the key properties of 5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 464.40 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 176616004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).