5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid

C19H21ClF3N3O4 — CID 166248848

IUPAC5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccccc2Cl)on1)C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20ClN3O2.C2HF3O2/c1-11(12-6-8-19-9-7-12)20-17(22)15-10-16(23-21-15)13-4-2-3-5-14(13)18;3-2(4,5)1(6)7/h2-5,10-12,19H,6-9H2,1H3,(H,20,22);(H,6,7)/t11-;/m0./s1
InChIKeyODNGQSVZGZHLIU-MERQFXBCSA-N
MW447.84 g/mol
LogP3.75
Rot. Bonds4

About 5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid

5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166248848) has the molecular formula C19H21ClF3N3O4 and a molecular weight of 447.84 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166248848
Molecular FormulaC19H21ClF3N3O4
Molecular Weight447.84 g/mol
Exact Mass447.12
IUPAC Name5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccccc2Cl)on1)C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20ClN3O2.C2HF3O2/c1-11(12-6-8-19-9-7-12)20-17(22)15-10-16(23-21-15)13-4-2-3-5-14(13)18;3-2(4,5)1(6)7/h2-5,10-12,19H,6-9H2,1H3,(H,20,22);(H,6,7)/t11-;/m0./s1
InChIKeyODNGQSVZGZHLIU-MERQFXBCSA-N
XLogP3.75
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.84
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 166248848) is 5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid is C[C@H](NC(=O)c1cc(-c2ccccc2Cl)on1)C1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ODNGQSVZGZHLIU-MERQFXBCSA-N. The full InChI is InChI=1S/C17H20ClN3O2.C2HF3O2/c1-11(12-6-8-19-9-7-12)20-17(22)15-10-16(23-21-15)13-4-2-3-5-14(13)18;3-2(4,5)1(6)7/h2-5,10-12,19H,6-9H2,1H3,(H,20,22);(H,6,7)/t11-;/m0./s1.
What are the key properties of 5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?
5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 447.84 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-N-[(1S)-1-piperidin-4-ylethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166248848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).