1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C15H19F4N3O2 — CID 110910587

IUPAC1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NCC(O)c1ccc(F)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H19F4N3O2/c16-11-3-1-10(2-4-11)13(23)7-20-14(24)21-12-5-6-22(8-12)9-15(17,18)19/h1-4,12-13,23H,5-9H2,(H2,20,21,24)
InChIKeyBMYXAJGWHZCKGN-UHFFFAOYSA-N
MW349.33 g/mol
LogP1.79
Rot. Bonds5

About 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 110910587) has the molecular formula C15H19F4N3O2 and a molecular weight of 349.33 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID110910587
Molecular FormulaC15H19F4N3O2
Molecular Weight349.33 g/mol
Exact Mass349.14
IUPAC Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NCC(O)c1ccc(F)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H19F4N3O2/c16-11-3-1-10(2-4-11)13(23)7-20-14(24)21-12-5-6-22(8-12)9-15(17,18)19/h1-4,12-13,23H,5-9H2,(H2,20,21,24)
InChIKeyBMYXAJGWHZCKGN-UHFFFAOYSA-N
XLogP1.79
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 110893358
1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524
1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea
CID 154763718
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48955806
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915618
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111678582
1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49111082
1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 95932826
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 138053092
N-[1-(4-fluorophenyl)ethyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43766678
2-(1-ethylpiperidin-4-yl)-N-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]acetamide
CID 97206604

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 110910587) is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is O=C(NCC(O)c1ccc(F)cc1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is BMYXAJGWHZCKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4N3O2/c16-11-3-1-10(2-4-11)13(23)7-20-14(24)21-12-5-6-22(8-12)9-15(17,18)19/h1-4,12-13,23H,5-9H2,(H2,20,21,24).
What are the key properties of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 349.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 110910587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).