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

C34H41F5N4O3 — CID 71596271

IUPAC1-[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
SMILESC=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCN([C@H]2CN(C(=O)C3CCC(F)(F)CC3)C[C@]2(O)c2ccccc2)CC1
InChIInChI=1S/C34H41F5N4O3/c1-2-18-43(31(45)40-21-24-8-10-27(11-9-24)34(37,38)39)28-14-19-41(20-15-28)29-22-42(23-33(29,46)26-6-4-3-5-7-26)30(44)25-12-16-32(35,36)17-13-25/h2-11,25,28-29,46H,1,12-23H2,(H,40,45)/t29-,33-/m0/s1
InChIKeyAHMLXYWIZYXQQJ-ZQAZVOLISA-N
MW648.72 g/mol
LogP5.79
Rot. Bonds8

About 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

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 (PubChem CID 71596271) has the molecular formula C34H41F5N4O3 and a molecular weight of 648.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID71596271
Molecular FormulaC34H41F5N4O3
Molecular Weight648.72 g/mol
Exact Mass648.31
IUPAC Name1-[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
SMILESC=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCN([C@H]2CN(C(=O)C3CCC(F)(F)CC3)C[C@]2(O)c2ccccc2)CC1
InChIInChI=1S/C34H41F5N4O3/c1-2-18-43(31(45)40-21-24-8-10-27(11-9-24)34(37,38)39)28-14-19-41(20-15-28)29-22-42(23-33(29,46)26-6-4-3-5-7-26)30(44)25-12-16-32(35,36)17-13-25/h2-11,25,28-29,46H,1,12-23H2,(H,40,45)/t29-,33-/m0/s1
InChIKeyAHMLXYWIZYXQQJ-ZQAZVOLISA-N
XLogP5.79
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea
CID 89167335
1-cyclopropyl-1-(2-hydroxyethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110895460
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
4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid
CID 22240549
3-(4-chlorophenyl)-1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-1-prop-2-enylurea
CID 143836458
(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 52934029
cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 149358531
4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672387
(3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide
CID 162589123
N-cyclopropyl-N-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 23642157
N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide
CID 59536949

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCN([C@H]2CN(C(=O)C3CCC(F)(F)CC3)C[C@]2(O)c2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is AHMLXYWIZYXQQJ-ZQAZVOLISA-N. The full InChI is InChI=1S/C34H41F5N4O3/c1-2-18-43(31(45)40-21-24-8-10-27(11-9-24)34(37,38)39)28-14-19-41(20-15-28)29-22-42(23-33(29,46)26-6-4-3-5-7-26)30(44)25-12-16-32(35,36)17-13-25/h2-11,25,28-29,46H,1,12-23H2,(H,40,45)/t29-,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 648.72 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71596271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).