1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea

C17H22F3N3O3 — CID 126781306

IUPAC1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC1(CO)COC1)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C17H22F3N3O3/c18-17(19,20)12-3-4-14(23-5-1-2-6-23)13(7-12)22-15(25)21-8-16(9-24)10-26-11-16/h3-4,7,24H,1-2,5-6,8-11H2,(H2,21,22,25)
InChIKeyBHZVIOCKHOEFRD-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.44
Rot. Bonds5

About 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea

1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 126781306) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID126781306
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Name1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC1(CO)COC1)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C17H22F3N3O3/c18-17(19,20)12-3-4-14(23-5-1-2-6-23)13(7-12)22-15(25)21-8-16(9-24)10-26-11-16/h3-4,7,24H,1-2,5-6,8-11H2,(H2,21,22,25)
InChIKeyBHZVIOCKHOEFRD-UHFFFAOYSA-N
XLogP2.44
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-(furan-3-ylmethyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 47039016
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111572950
2-(methylamino)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119830300
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 146131067
2-(methylamino)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828236
1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 78786583
2-(3-bromo-2-fluorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 146025161
methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate
CID 108808751
1-acetyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 108804445
2-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 42896639
1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55702002
2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]butanamide
CID 51331092

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (CID 126781306) is 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is O=C(NCC1(CO)COC1)Nc1cc(C(F)(F)F)ccc1N1CCCC1.
What is the InChIKey of 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is BHZVIOCKHOEFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c18-17(19,20)12-3-4-14(23-5-1-2-6-23)13(7-12)22-15(25)21-8-16(9-24)10-26-11-16/h3-4,7,24H,1-2,5-6,8-11H2,(H2,21,22,25).
What are the key properties of 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 373.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126781306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).