3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea

C18H26FN3O2 — CID 109396989

IUPAC3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
SMILESCN(CC1CCCC1O)C(=O)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C18H26FN3O2/c1-21(12-13-5-4-6-17(13)23)18(24)20-14-7-8-16(15(19)11-14)22-9-2-3-10-22/h7-8,11,13,17,23H,2-6,9-10,12H2,1H3,(H,20,24)
InChIKeyMFICSAXVBKAMJP-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.05
Rot. Bonds4

About 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea

3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea (PubChem CID 109396989) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
PubChem CID109396989
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
SMILESCN(CC1CCCC1O)C(=O)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C18H26FN3O2/c1-21(12-13-5-4-6-17(13)23)18(24)20-14-7-8-16(15(19)11-14)22-9-2-3-10-22/h7-8,11,13,17,23H,2-6,9-10,12H2,1H3,(H,20,24)
InChIKeyMFICSAXVBKAMJP-UHFFFAOYSA-N
XLogP3.05
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(3-Fluorophenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 71989219
2-cyclohexyl-4-hydroxy-N-phenylpyrrolidine-1-carboxamide
CID 56791128
(1R*,3S*)-N-(2-fluorophenyl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide
CID 70731875
1-(3-Cyclopropyl-3-hydroxypropyl)-3-(4-fluorophenyl)urea
CID 71787548
1-(7,7-Dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
CID 72001055
(2R)-2-(hydroxymethyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 72009710
(8-syn)-8-hydroxy-N-(2,3,5-trifluorophenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 74250515
1-(4-hydroxycyclohexyl)-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 95612561
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 97219987
(3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 164629717
(3S,4S)-N-(4-ethylphenyl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide
CID 164631104
4-cyclopentyl-N-(3-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 23071926

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
The IUPAC name of 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea (CID 109396989) is 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
The canonical SMILES for 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea is CN(CC1CCCC1O)C(=O)Nc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
The InChIKey is MFICSAXVBKAMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-21(12-13-5-4-6-17(13)23)18(24)20-14-7-8-16(15(19)11-14)22-9-2-3-10-22/h7-8,11,13,17,23H,2-6,9-10,12H2,1H3,(H,20,24).
What are the key properties of 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea has a molecular weight of 335.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea is sourced from PubChem (CID 109396989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).