5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid

C18H18F3N5O5 — CID 175706626

IUPAC5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cccc(C#N)c3)o2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N5O3.C2HF3O2/c1-23-9-13-6-12(8-18-13)19-14(22)16-21-20-15(24-16)11-4-2-3-10(5-11)7-17;3-2(4,5)1(6)7/h2-5,12-13,18H,6,8-9H2,1H3,(H,19,22);(H,6,7)/t12-,13+;/m1./s1
InChIKeyLYGSIPFKAFSOGN-KZCZEQIWSA-N
MW441.37 g/mol
LogP1.35
Rot. Bonds5

About 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175706626) has the molecular formula C18H18F3N5O5 and a molecular weight of 441.37 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175706626
Molecular FormulaC18H18F3N5O5
Molecular Weight441.37 g/mol
Exact Mass441.13
IUPAC Name5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cccc(C#N)c3)o2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N5O3.C2HF3O2/c1-23-9-13-6-12(8-18-13)19-14(22)16-21-20-15(24-16)11-4-2-3-10(5-11)7-17;3-2(4,5)1(6)7/h2-5,12-13,18H,6,8-9H2,1H3,(H,19,22);(H,6,7)/t12-,13+;/m1./s1
InChIKeyLYGSIPFKAFSOGN-KZCZEQIWSA-N
XLogP1.35
TPSA150.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175706626) is 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid is COC[C@@H]1C[C@@H](NC(=O)c2nnc(-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]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LYGSIPFKAFSOGN-KZCZEQIWSA-N. The full InChI is InChI=1S/C16H17N5O3.C2HF3O2/c1-23-9-13-6-12(8-18-13)19-14(22)16-21-20-15(24-16)11-4-2-3-10(5-11)7-17;3-2(4,5)1(6)7/h2-5,12-13,18H,6,8-9H2,1H3,(H,19,22);(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 441.37 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175706626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).