3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea

C31H34FN3O2 — CID 42706172

IUPAC3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea
SMILESC/C(=C\c1ccccc1)CN(CC1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C31H34FN3O2/c1-24(20-25-8-4-2-5-9-25)22-35(31(37)33-21-26-10-6-3-7-11-26)23-27-16-18-34(19-17-27)30(36)28-12-14-29(32)15-13-28/h2-15,20,27H,16-19,21-23H2,1H3,(H,33,37)/b24-20+
InChIKeyPBTWUTFABMRILB-HIXSDJFHSA-N
MW499.63 g/mol
LogP5.99
Rot. Bonds8

About 3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea

3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea (PubChem CID 42706172) has the molecular formula C31H34FN3O2 and a molecular weight of 499.63 g/mol. Its IUPAC name is 3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea
PubChem CID42706172
Molecular FormulaC31H34FN3O2
Molecular Weight499.63 g/mol
Exact Mass499.26
IUPAC Name3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea
SMILESC/C(=C\c1ccccc1)CN(CC1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C31H34FN3O2/c1-24(20-25-8-4-2-5-9-25)22-35(31(37)33-21-26-10-6-3-7-11-26)23-27-16-18-34(19-17-27)30(36)28-12-14-29(32)15-13-28/h2-15,20,27H,16-19,21-23H2,1H3,(H,33,37)/b24-20+
InChIKeyPBTWUTFABMRILB-HIXSDJFHSA-N
XLogP5.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea
CID 171487588
2-(1-benzoylpiperidin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 46294982
1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea
CID 123897715
N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]-N-(2-methyl-3-phenylprop-2-enyl)octanamide
CID 3653521
1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 156782429
N-[(1S)-2-(benzylamino)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199377
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
3-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-3-oxopropanamide
CID 108946418
N-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1-phenylmethanesulfonamide
CID 53103748
(2R)-N-benzyl-1-[(2R)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049765
N-[[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-N-[(E)-2-methyl-3-phenylprop-2-enyl]cyclohexanecarboxamide
CID 42705625
N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 42705612

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea?
The IUPAC name of 3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea (CID 42706172) is 3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea.
What is the SMILES notation for 3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea?
The canonical SMILES for 3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea is C/C(=C\c1ccccc1)CN(CC1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea?
The InChIKey is PBTWUTFABMRILB-HIXSDJFHSA-N. The full InChI is InChI=1S/C31H34FN3O2/c1-24(20-25-8-4-2-5-9-25)22-35(31(37)33-21-26-10-6-3-7-11-26)23-27-16-18-34(19-17-27)30(36)28-12-14-29(32)15-13-28/h2-15,20,27H,16-19,21-23H2,1H3,(H,33,37)/b24-20+.
What are the key properties of 3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea?
3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea has a molecular weight of 499.63 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea is sourced from PubChem (CID 42706172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).