N-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

C18H17ClF3N3O3 — CID 87889818

IUPACN-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(CCc1cnoc1-c1cccc(Cl)c1)N1CC[C@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C18H17ClF3N3O3/c19-13-3-1-2-11(8-13)16-12(9-23-28-16)4-5-15(26)25-7-6-14(10-25)24-17(27)18(20,21)22/h1-3,8-9,14H,4-7,10H2,(H,24,27)/t14-/m0/s1
InChIKeyIMGAEBPWGLMJDZ-AWEZNQCLSA-N
MW415.80 g/mol
LogP3.21
Rot. Bonds5

About N-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

N-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 87889818) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is N-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
PubChem CID87889818
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC NameN-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(CCc1cnoc1-c1cccc(Cl)c1)N1CC[C@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C18H17ClF3N3O3/c19-13-3-1-2-11(8-13)16-12(9-23-28-16)4-5-15(26)25-7-6-14(10-25)24-17(27)18(20,21)22/h1-3,8-9,14H,4-7,10H2,(H,24,27)/t14-/m0/s1
InChIKeyIMGAEBPWGLMJDZ-AWEZNQCLSA-N
XLogP3.21
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-N-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 108548737
[5-(3-chlorophenyl)-1,2-oxazol-4-yl]methanol
CID 22221442
3-[5-(4-bromophenyl)-1,2-oxazol-4-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 22221165
2,2,2-trifluoro-N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 108933023
N-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108932983
[5-(3-chlorophenyl)-1,2-oxazol-4-yl]-[(3R)-3-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 59170215
1-(2,6-dimethylmorpholin-4-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propan-1-one
CID 22221218
N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 3282424
4-phenyl-N-[(3S)-1-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 58651083
N-[1-[3-(2,4-dichlorophenyl)propanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46485063
3-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561954
5-(3-chlorophenyl)-1,2-oxazol-4-amine
CID 82400734

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (CID 87889818) is N-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is O=C(CCc1cnoc1-c1cccc(Cl)c1)N1CC[C@H](NC(=O)C(F)(F)F)C1.
What is the InChIKey of N-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is IMGAEBPWGLMJDZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3/c19-13-3-1-2-11(8-13)16-12(9-23-28-16)4-5-15(26)25-7-6-14(10-25)24-17(27)18(20,21)22/h1-3,8-9,14H,4-7,10H2,(H,24,27)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
N-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 415.80 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87889818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).