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N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide

C18H21F3N4O5S — CID 156549717

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
SMILESCOC[C@H]1CCCN1S(=O)(=O)NC(=O)c1coc(Nc2cc(C(F)(F)F)ccc2C)n1
InChIInChI=1S/C18H21F3N4O5S/c1-11-5-6-12(18(19,20)21)8-14(11)22-17-23-15(10-30-17)16(26)24-31(27,28)25-7-3-4-13(25)9-29-2/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,22,23)(H,24,26)/t13-/m1/s1
InChIKeyZEYLULDTZOUAMX-CYBMUJFWSA-N
MW462.45 g/mol
LogP2.83
Rot. Bonds7

About N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide

N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide (PubChem CID 156549717) has the molecular formula C18H21F3N4O5S and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
PubChem CID156549717
Molecular FormulaC18H21F3N4O5S
Molecular Weight462.45 g/mol
Exact Mass462.12
IUPAC NameN-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
SMILESCOC[C@H]1CCCN1S(=O)(=O)NC(=O)c1coc(Nc2cc(C(F)(F)F)ccc2C)n1
InChIInChI=1S/C18H21F3N4O5S/c1-11-5-6-12(18(19,20)21)8-14(11)22-17-23-15(10-30-17)16(26)24-31(27,28)25-7-3-4-13(25)9-29-2/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,22,23)(H,24,26)/t13-/m1/s1
InChIKeyZEYLULDTZOUAMX-CYBMUJFWSA-N
XLogP2.83
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide (CID 156549717) is N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide is COC[C@H]1CCCN1S(=O)(=O)NC(=O)c1coc(Nc2cc(C(F)(F)F)ccc2C)n1.
What is the InChIKey of N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The InChIKey is ZEYLULDTZOUAMX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21F3N4O5S/c1-11-5-6-12(18(19,20)21)8-14(11)22-17-23-15(10-30-17)16(26)24-31(27,28)25-7-3-4-13(25)9-29-2/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,22,23)(H,24,26)/t13-/m1/s1.
What are the key properties of N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide has a molecular weight of 462.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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