1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea

C21H26FN3O3S — CID 25491593

IUPAC1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESC[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O3S/c1-16(17-9-11-19(22)12-10-17)24-21(26)23-15-18-7-3-4-8-20(18)29(27,28)25-13-5-2-6-14-25/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H2,23,24,26)/t16-/m1/s1
InChIKeyVVMKFJRMHPAPLE-MRXNPFEDSA-N
MW419.52 g/mol
LogP3.56
Rot. Bonds6

About 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea

1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea (PubChem CID 25491593) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
PubChem CID25491593
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESC[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O3S/c1-16(17-9-11-19(22)12-10-17)24-21(26)23-15-18-7-3-4-8-20(18)29(27,28)25-13-5-2-6-14-25/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H2,23,24,26)/t16-/m1/s1
InChIKeyVVMKFJRMHPAPLE-MRXNPFEDSA-N
XLogP3.56
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea with MolForge

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Related Compounds

1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 36967089
1-(1-piperidin-1-ylpropan-2-yl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 112829659
1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 25487466
1-[furan-2-yl(phenyl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 112834645
1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928204
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine
CID 111123793
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123792
2-amino-3-methyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pentanamide;hydrochloride
CID 119700333
3-acetamido-3-(4-methylphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 24611704
N-[1-(4-fluorophenyl)ethyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 55353743
1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928242
N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide
CID 119700344

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea (CID 25491593) is 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea is C[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
The InChIKey is VVMKFJRMHPAPLE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-16(17-9-11-19(22)12-10-17)24-21(26)23-15-18-7-3-4-8-20(18)29(27,28)25-13-5-2-6-14-25/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H2,23,24,26)/t16-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea has a molecular weight of 419.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 25491593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).