1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea

C14H17F4N3O2 — CID 125140707

IUPAC1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea
SMILESO=C(NCCF)N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C14H17F4N3O2/c15-5-6-19-13(22)20-10-4-7-21(9-10)11-2-1-3-12(8-11)23-14(16,17)18/h1-3,8,10H,4-7,9H2,(H2,19,20,22)/t10-/m0/s1
InChIKeySRMMZVTUVKTBLR-JTQLQIEISA-N
MW335.30 g/mol
LogP2.43
Rot. Bonds5

About 1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea

1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea (PubChem CID 125140707) has the molecular formula C14H17F4N3O2 and a molecular weight of 335.30 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea
PubChem CID125140707
Molecular FormulaC14H17F4N3O2
Molecular Weight335.30 g/mol
Exact Mass335.13
IUPAC Name1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea
SMILESO=C(NCCF)N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C14H17F4N3O2/c15-5-6-19-13(22)20-10-4-7-21(9-10)11-2-1-3-12(8-11)23-14(16,17)18/h1-3,8,10H,4-7,9H2,(H2,19,20,22)/t10-/m0/s1
InChIKeySRMMZVTUVKTBLR-JTQLQIEISA-N
XLogP2.43
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 96547281
3-(2-aminophenyl)-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]propanamide
CID 120613181
2-methoxy-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 139001144
N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxamide
CID 119886059
1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide
CID 139001146
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608563
1-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608564
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea
CID 124608464
1-[1-(3-fluorophenyl)piperidin-4-yl]-3-(2-hydroxyethyl)urea
CID 111437646
1-[3-(trifluoromethoxy)phenyl]piperidin-3-ol
CID 58973484
3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid
CID 122009296
1-(2-fluoroethyl)-3-(1-methylpyrrolidin-3-yl)urea
CID 131065223

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea (CID 125140707) is 1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea is O=C(NCCF)N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of 1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea?
The InChIKey is SRMMZVTUVKTBLR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F4N3O2/c15-5-6-19-13(22)20-10-4-7-21(9-10)11-2-1-3-12(8-11)23-14(16,17)18/h1-3,8,10H,4-7,9H2,(H2,19,20,22)/t10-/m0/s1.
What are the key properties of 1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea?
1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea has a molecular weight of 335.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-[(3S)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 125140707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).