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

C18H16F4N4O4 — CID 155212562

IUPAC5-(3-cyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(-c2cnc(C(=O)N[C@H]3CN[C@H](CF)C3)o2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15FN4O2.C2HF3O2/c17-6-12-5-13(8-19-12)21-15(22)16-20-9-14(23-16)11-3-1-2-10(4-11)7-18;3-2(4,5)1(6)7/h1-4,9,12-13,19H,5-6,8H2,(H,21,22);(H,6,7)/t12-,13+;/m0./s1
InChIKeyCRQCGZMIOWEFMD-JHEYCYPBSA-N
MW428.34 g/mol
LogP2.28
Rot. Bonds4

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

5-(3-cyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155212562) has the molecular formula C18H16F4N4O4 and a molecular weight of 428.34 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-cyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155212562
Molecular FormulaC18H16F4N4O4
Molecular Weight428.34 g/mol
Exact Mass428.11
IUPAC Name5-(3-cyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(-c2cnc(C(=O)N[C@H]3CN[C@H](CF)C3)o2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15FN4O2.C2HF3O2/c17-6-12-5-13(8-19-12)21-15(22)16-20-9-14(23-16)11-3-1-2-10(4-11)7-18;3-2(4,5)1(6)7/h1-4,9,12-13,19H,5-6,8H2,(H,21,22);(H,6,7)/t12-,13+;/m0./s1
InChIKeyCRQCGZMIOWEFMD-JHEYCYPBSA-N
XLogP2.28
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155212562) is 5-(3-cyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)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-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-cyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cccc(-c2cnc(C(=O)N[C@H]3CN[C@H](CF)C3)o2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CRQCGZMIOWEFMD-JHEYCYPBSA-N. The full InChI is InChI=1S/C16H15FN4O2.C2HF3O2/c17-6-12-5-13(8-19-12)21-15(22)16-20-9-14(23-16)11-3-1-2-10(4-11)7-18;3-2(4,5)1(6)7/h1-4,9,12-13,19H,5-6,8H2,(H,21,22);(H,6,7)/t12-,13+;/m0./s1.
What are the key properties of 5-(3-cyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(3-cyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 428.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155212562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).