1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile

C26H32ClFN4O2 — CID 142251245

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile
SMILESC[C@H]1CCCC1c1cccc(C#N)c1.O=C(NCCN1CCC(O)C1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFN3O2.C13H15N/c14-11-7-9(1-2-12(11)15)17-13(20)16-4-6-18-5-3-10(19)8-18;1-10-4-2-7-13(10)12-6-3-5-11(8-12)9-14/h1-2,7,10,19H,3-6,8H2,(H2,16,17,20);3,5-6,8,10,13H,2,4,7H2,1H3/t;10-,13?/m.0/s1
InChIKeyWRSLDANUXIYOEK-IJPQCOOISA-N
MW487.02 g/mol
LogP5.13
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile

1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile (PubChem CID 142251245) has the molecular formula C26H32ClFN4O2 and a molecular weight of 487.02 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile
PubChem CID142251245
Molecular FormulaC26H32ClFN4O2
Molecular Weight487.02 g/mol
Exact Mass486.22
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile
SMILESC[C@H]1CCCC1c1cccc(C#N)c1.O=C(NCCN1CCC(O)C1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFN3O2.C13H15N/c14-11-7-9(1-2-12(11)15)17-13(20)16-4-6-18-5-3-10(19)8-18;1-10-4-2-7-13(10)12-6-3-5-11(8-12)9-14/h1-2,7,10,19H,3-6,8H2,(H2,16,17,20);3,5-6,8,10,13H,2,4,7H2,1H3/t;10-,13?/m.0/s1
InChIKeyWRSLDANUXIYOEK-IJPQCOOISA-N
XLogP5.13
TPSA88.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
CID 10195939
1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea
CID 20792865
1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea
CID 20792864
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
1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea
CID 22393300
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
N-(3-cyanophenyl)-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 107226088
1-(3-cyanophenyl)-3-[3-[3-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393396
1-[4-(4-cyanophenyl)cyclohex-3-en-1-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea;1-[4-(4-cyanophenyl)cyclohex-3-en-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea;1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
CID 161465307
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea
CID 161339575
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)urea
CID 47238015
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea
CID 59037289

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile (CID 142251245) is 1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile is C[C@H]1CCCC1c1cccc(C#N)c1.O=C(NCCN1CCC(O)C1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile?
The InChIKey is WRSLDANUXIYOEK-IJPQCOOISA-N. The full InChI is InChI=1S/C13H17ClFN3O2.C13H15N/c14-11-7-9(1-2-12(11)15)17-13(20)16-4-6-18-5-3-10(19)8-18;1-10-4-2-7-13(10)12-6-3-5-11(8-12)9-14/h1-2,7,10,19H,3-6,8H2,(H2,16,17,20);3,5-6,8,10,13H,2,4,7H2,1H3/t;10-,13?/m.0/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile?
1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile has a molecular weight of 487.02 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea;3-[(2S)-2-methylcyclopentyl]benzonitrile is sourced from PubChem (CID 142251245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).