1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea

C18H22F3N5O3 — CID 74577413

IUPAC1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CC(c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(C)C1
InChIInChI=1S/C18H22F3N5O3/c1-10(2)22-17(27)23-12-8-14(26(3)9-12)16-24-15(25-29-16)11-4-6-13(7-5-11)28-18(19,20)21/h4-7,10,12,14H,8-9H2,1-3H3,(H2,22,23,27)
InChIKeyUXXLSWVYRUYTLE-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.09
Rot. Bonds5

About 1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea

1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea (PubChem CID 74577413) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
PubChem CID74577413
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC Name1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CC(c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(C)C1
InChIInChI=1S/C18H22F3N5O3/c1-10(2)22-17(27)23-12-8-14(26(3)9-12)16-24-15(25-29-16)11-4-6-13(7-5-11)28-18(19,20)21/h4-7,10,12,14H,8-9H2,1-3H3,(H2,22,23,27)
InChIKeyUXXLSWVYRUYTLE-UHFFFAOYSA-N
XLogP3.09
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea
CID 25338641
1-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
CID 74442714
1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea
CID 28960736
2-(4-methoxyphenyl)-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]acetamide
CID 74577385
4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide
CID 74577397
4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide
CID 25338550
1-ethyl-3-[1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 74443067
1-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea
CID 74577512
4-fluoro-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 25338745
4-methoxy-N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 25338790
N-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-2-phenoxyacetamide
CID 74442693
2-methoxy-N-[(3S,5S)-1-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]acetamide
CID 28960803

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea (CID 74577413) is 1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea is CC(C)NC(=O)NC1CC(c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(C)C1.
What is the InChIKey of 1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The InChIKey is UXXLSWVYRUYTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O3/c1-10(2)22-17(27)23-12-8-14(26(3)9-12)16-24-15(25-29-16)11-4-6-13(7-5-11)28-18(19,20)21/h4-7,10,12,14H,8-9H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea?
1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea has a molecular weight of 413.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 74577413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).