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

C20H22F3N3O4 — CID 166872371

IUPAC5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1
InChIInChI=1S/C20H22F3N3O4/c1-28-10-13-7-12(8-24-13)26-18(27)19-25-9-17(30-19)15-6-11(20(21,22)23)2-5-16(15)29-14-3-4-14/h2,5-6,9,12-14,24H,3-4,7-8,10H2,1H3,(H,26,27)/t12-,13+/m1/s1
InChIKeyDGOVNXLNPHGEOV-OLZOCXBDSA-N
MW425.41 g/mol
LogP3.01
Rot. Bonds7

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

5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (PubChem CID 166872371) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
PubChem CID166872371
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1
InChIInChI=1S/C20H22F3N3O4/c1-28-10-13-7-12(8-24-13)26-18(27)19-25-9-17(30-19)15-6-11(20(21,22)23)2-5-16(15)29-14-3-4-14/h2,5-6,9,12-14,24H,3-4,7-8,10H2,1H3,(H,26,27)/t12-,13+/m1/s1
InChIKeyDGOVNXLNPHGEOV-OLZOCXBDSA-N
XLogP3.01
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
CID 169073301
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
5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175908991
5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
CID 155212531
N-[(3R,5S)-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 162363667
2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 175393537
5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175706626
5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175910413
N-[(3R,5R)-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175884951
N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 162363607
4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175884993
4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957467

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (CID 166872371) is 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is COC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1.
What is the InChIKey of 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is DGOVNXLNPHGEOV-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-28-10-13-7-12(8-24-13)26-18(27)19-25-9-17(30-19)15-6-11(20(21,22)23)2-5-16(15)29-14-3-4-14/h2,5-6,9,12-14,24H,3-4,7-8,10H2,1H3,(H,26,27)/t12-,13+/m1/s1.
What are the key properties of 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 425.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 166872371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).