1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea

C20H25F4N3O2 — CID 142251218

IUPAC1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)N(CCN1CCC(O)C1)C1CCC2CC21
InChIInChI=1S/C20H25F4N3O2/c21-17-3-2-13(10-16(17)20(22,23)24)25-19(29)27(18-4-1-12-9-15(12)18)8-7-26-6-5-14(28)11-26/h2-3,10,12,14-15,18,28H,1,4-9,11H2,(H,25,29)
InChIKeyUUISEUHPFTYBPC-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.54
Rot. Bonds5

About 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea

1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea (PubChem CID 142251218) has the molecular formula C20H25F4N3O2 and a molecular weight of 415.43 g/mol. Its IUPAC name is 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea
PubChem CID142251218
Molecular FormulaC20H25F4N3O2
Molecular Weight415.43 g/mol
Exact Mass415.19
IUPAC Name1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)N(CCN1CCC(O)C1)C1CCC2CC21
InChIInChI=1S/C20H25F4N3O2/c21-17-3-2-13(10-16(17)20(22,23)24)25-19(29)27(18-4-1-12-9-15(12)18)8-7-26-6-5-14(28)11-26/h2-3,10,12,14-15,18,28H,1,4-9,11H2,(H,25,29)
InChIKeyUUISEUHPFTYBPC-UHFFFAOYSA-N
XLogP3.54
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea
CID 142251175
benzonitrile;ethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea
CID 142251143
1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea
CID 142251312
1-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea
CID 71108610
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea
CID 162604234
1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea
CID 142251289
1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 71108898
1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
CID 163428283
benzonitrile;1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(6S)-6-methyl-2-bicyclo[3.1.0]hexanyl]urea
CID 142251311
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 162549656
1-[(3R,6S)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
CID 89246695
3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
CID 142251214

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea?
The IUPAC name of 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea (CID 142251218) is 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea?
The canonical SMILES for 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea is O=C(Nc1ccc(F)c(C(F)(F)F)c1)N(CCN1CCC(O)C1)C1CCC2CC21.
What is the InChIKey of 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea?
The InChIKey is UUISEUHPFTYBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F4N3O2/c21-17-3-2-13(10-16(17)20(22,23)24)25-19(29)27(18-4-1-12-9-15(12)18)8-7-26-6-5-14(28)11-26/h2-3,10,12,14-15,18,28H,1,4-9,11H2,(H,25,29).
What are the key properties of 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea?
1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea has a molecular weight of 415.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea is sourced from PubChem (CID 142251218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).