1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea

C33H43FN4O3 — CID 89167335

IUPAC1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)NCc1ccc(F)cc1)C1CCN(O[C@]2(c3ccccc3)CN(C(=O)C3CCCC3)C[C@@H]2C)CC1
InChIInChI=1S/C33H43FN4O3/c1-3-19-38(32(40)35-22-26-13-15-29(34)16-14-26)30-17-20-37(21-18-30)41-33(28-11-5-4-6-12-28)24-36(23-25(33)2)31(39)27-9-7-8-10-27/h3-6,11-16,25,27,30H,1,7-10,17-24H2,2H3,(H,35,40)/t25-,33+/m0/s1
InChIKeyFGBVUHPZIYHZRB-OGVWKLGRSA-N
MW562.73 g/mol
LogP5.48
Rot. Bonds9

About 1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea

1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea (PubChem CID 89167335) has the molecular formula C33H43FN4O3 and a molecular weight of 562.73 g/mol. Its IUPAC name is 1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea
PubChem CID89167335
Molecular FormulaC33H43FN4O3
Molecular Weight562.73 g/mol
Exact Mass562.33
IUPAC Name1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)NCc1ccc(F)cc1)C1CCN(O[C@]2(c3ccccc3)CN(C(=O)C3CCCC3)C[C@@H]2C)CC1
InChIInChI=1S/C33H43FN4O3/c1-3-19-38(32(40)35-22-26-13-15-29(34)16-14-26)30-17-20-37(21-18-30)41-33(28-11-5-4-6-12-28)24-36(23-25(33)2)31(39)27-9-7-8-10-27/h3-6,11-16,25,27,30H,1,7-10,17-24H2,2H3,(H,35,40)/t25-,33+/m0/s1
InChIKeyFGBVUHPZIYHZRB-OGVWKLGRSA-N
XLogP5.48
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 71596271
1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea
CID 11685173
1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 141246194
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 53234558
N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide
CID 143833860
1-ethyl-3-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 142021620
3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108867664
3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887
3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide
CID 90608883
(3S,4S)-1-(cyclopropanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 93148511
(3R)-3-N-benzyl-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 51686692
1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 143836411

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea?
The IUPAC name of 1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea (CID 89167335) is 1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea.
What is the SMILES notation for 1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea?
The canonical SMILES for 1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea is C=CCN(C(=O)NCc1ccc(F)cc1)C1CCN(O[C@]2(c3ccccc3)CN(C(=O)C3CCCC3)C[C@@H]2C)CC1.
What is the InChIKey of 1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea?
The InChIKey is FGBVUHPZIYHZRB-OGVWKLGRSA-N. The full InChI is InChI=1S/C33H43FN4O3/c1-3-19-38(32(40)35-22-26-13-15-29(34)16-14-26)30-17-20-37(21-18-30)41-33(28-11-5-4-6-12-28)24-36(23-25(33)2)31(39)27-9-7-8-10-27/h3-6,11-16,25,27,30H,1,7-10,17-24H2,2H3,(H,35,40)/t25-,33+/m0/s1.
What are the key properties of 1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea?
1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea has a molecular weight of 562.73 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea is sourced from PubChem (CID 89167335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).