5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

C18H16F4N4O4 — CID 155212235

IUPAC5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3ccc(F)c(C#N)c3)o2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15FN4O2.C2HF3O2/c1-9-4-12(7-19-9)21-15(22)16-20-8-14(23-16)10-2-3-13(17)11(5-10)6-18;3-2(4,5)1(6)7/h2-3,5,8-9,12,19H,4,7H2,1H3,(H,21,22);(H,6,7)/t9-,12-;/m1./s1
InChIKeyCEVQJZAVRDMACF-WYUVZMMLSA-N
MW428.34 g/mol
LogP2.47
Rot. Bonds3

About 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155212235) has the molecular formula C18H16F4N4O4 and a molecular weight of 428.34 g/mol. Its IUPAC name is 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155212235
Molecular FormulaC18H16F4N4O4
Molecular Weight428.34 g/mol
Exact Mass428.11
IUPAC Name5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3ccc(F)c(C#N)c3)o2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15FN4O2.C2HF3O2/c1-9-4-12(7-19-9)21-15(22)16-20-8-14(23-16)10-2-3-13(17)11(5-10)6-18;3-2(4,5)1(6)7/h2-3,5,8-9,12,19H,4,7H2,1H3,(H,21,22);(H,6,7)/t9-,12-;/m1./s1
InChIKeyCEVQJZAVRDMACF-WYUVZMMLSA-N
XLogP2.47
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155212235) is 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3ccc(F)c(C#N)c3)o2)CN1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CEVQJZAVRDMACF-WYUVZMMLSA-N. The full InChI is InChI=1S/C16H15FN4O2.C2HF3O2/c1-9-4-12(7-19-9)21-15(22)16-20-8-14(23-16)10-2-3-13(17)11(5-10)6-18;3-2(4,5)1(6)7/h2-3,5,8-9,12,19H,4,7H2,1H3,(H,21,22);(H,6,7)/t9-,12-;/m1./s1.
What are the key properties of 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 428.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155212235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).