N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide

C17H18F3N3O4S — CID 162363667

IUPACN-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
SMILESCS(=O)(=O)C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C(F)(F)F)c3)o2)CN1
InChIInChI=1S/C17H18F3N3O4S/c1-28(25,26)9-13-6-12(7-21-13)23-15(24)16-22-8-14(27-16)10-3-2-4-11(5-10)17(18,19)20/h2-5,8,12-13,21H,6-7,9H2,1H3,(H,23,24)/t12-,13+/m1/s1
InChIKeyWRAOSQVTAHCRHI-OLZOCXBDSA-N
MW417.41 g/mol
LogP1.87
Rot. Bonds5

About N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide

N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 162363667) has the molecular formula C17H18F3N3O4S and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID162363667
Molecular FormulaC17H18F3N3O4S
Molecular Weight417.41 g/mol
Exact Mass417.10
IUPAC NameN-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
SMILESCS(=O)(=O)C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C(F)(F)F)c3)o2)CN1
InChIInChI=1S/C17H18F3N3O4S/c1-28(25,26)9-13-6-12(7-21-13)23-15(24)16-22-8-14(27-16)10-3-2-4-11(5-10)17(18,19)20/h2-5,8,12-13,21H,6-7,9H2,1H3,(H,23,24)/t12-,13+/m1/s1
InChIKeyWRAOSQVTAHCRHI-OLZOCXBDSA-N
XLogP1.87
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide (CID 162363667) is N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide is CS(=O)(=O)C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cccc(C(F)(F)F)c3)o2)CN1.
What is the InChIKey of N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is WRAOSQVTAHCRHI-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H18F3N3O4S/c1-28(25,26)9-13-6-12(7-21-13)23-15(24)16-22-8-14(27-16)10-3-2-4-11(5-10)17(18,19)20/h2-5,8,12-13,21H,6-7,9H2,1H3,(H,23,24)/t12-,13+/m1/s1.
What are the key properties of N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 417.41 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 162363667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).