4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

C19H19F6N3O5 — CID 175884993

IUPAC4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1C[C@@H](c2nc(C(N)=O)oc2-c2cccc(C(F)(F)F)c2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18F3N3O3.C2HF3O2/c1-25-8-12-6-10(7-22-12)13-14(26-16(23-13)15(21)24)9-3-2-4-11(5-9)17(18,19)20;3-2(4,5)1(6)7/h2-5,10,12,22H,6-8H2,1H3,(H2,21,24);(H,6,7)/t10-,12+;/m1./s1
InChIKeyBXFFMTLJDQRZTL-IYJPBCIQSA-N
MW483.37 g/mol
LogP3.18
Rot. Bonds5

About 4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175884993) has the molecular formula C19H19F6N3O5 and a molecular weight of 483.37 g/mol. Its IUPAC name is 4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175884993
Molecular FormulaC19H19F6N3O5
Molecular Weight483.37 g/mol
Exact Mass483.12
IUPAC Name4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1C[C@@H](c2nc(C(N)=O)oc2-c2cccc(C(F)(F)F)c2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18F3N3O3.C2HF3O2/c1-25-8-12-6-10(7-22-12)13-14(26-16(23-13)15(21)24)9-3-2-4-11(5-9)17(18,19)20;3-2(4,5)1(6)7/h2-5,10,12,22H,6-8H2,1H3,(H2,21,24);(H,6,7)/t10-,12+;/m1./s1
InChIKeyBXFFMTLJDQRZTL-IYJPBCIQSA-N
XLogP3.18
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175706626
N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175884943
N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175884951
5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
CID 166872371
2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 175393537
(4R)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide
CID 68591523
cyclopropylmethyl 2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 159585997
5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 115059776
N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 162363667
N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6472271
ethyl 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 2739543
methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 122477173

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175884993) is 4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is COC[C@@H]1C[C@@H](c2nc(C(N)=O)oc2-c2cccc(C(F)(F)F)c2)CN1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BXFFMTLJDQRZTL-IYJPBCIQSA-N. The full InChI is InChI=1S/C17H18F3N3O3.C2HF3O2/c1-25-8-12-6-10(7-22-12)13-14(26-16(23-13)15(21)24)9-3-2-4-11(5-9)17(18,19)20;3-2(4,5)1(6)7/h2-5,10,12,22H,6-8H2,1H3,(H2,21,24);(H,6,7)/t10-,12+;/m1./s1.
What are the key properties of 4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 483.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175884993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).