1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea

C29H34FN3O3S — CID 3008342

IUPAC1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea
SMILESCS(=O)(=O)c1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H34FN3O3S/c1-37(35,36)28-14-12-26(13-15-28)31-29(34)33(27-6-3-2-4-7-27)19-5-18-32-20-16-24(17-21-32)22-23-8-10-25(30)11-9-23/h2-4,6-15,24H,5,16-22H2,1H3,(H,31,34)
InChIKeyAMQDRIQYZHLWJV-UHFFFAOYSA-N
MW523.67 g/mol
LogP5.61
Rot. Bonds9

About 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea

1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea (PubChem CID 3008342) has the molecular formula C29H34FN3O3S and a molecular weight of 523.67 g/mol. Its IUPAC name is 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea.

Molecular Properties

Compound Name1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea
PubChem CID3008342
Molecular FormulaC29H34FN3O3S
Molecular Weight523.67 g/mol
Exact Mass523.23
IUPAC Name1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea
SMILESCS(=O)(=O)c1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H34FN3O3S/c1-37(35,36)28-14-12-26(13-15-28)31-29(34)33(27-6-3-2-4-7-27)19-5-18-32-20-16-24(17-21-32)22-23-8-10-25(30)11-9-23/h2-4,6-15,24H,5,16-22H2,1H3,(H,31,34)
InChIKeyAMQDRIQYZHLWJV-UHFFFAOYSA-N
XLogP5.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5,5-Dioxodibenzothiophen-2-Yl)-4,4-Difluoro-Piperidine-1-Carboxamide
CID 91754971
Benzenesulfonamide, N-methyl-N-[2-phenyl-4-[4-[[(phenylamino)carbonyl]propylamino]-1-piperidinyl]butyl]-
CID 478444
N-[3-(4-benzylpiperidin-1-yl)propyl]-N'-[4-(methylthio)phenyl]urea
CID 6621533
1-(3,3-Diphenylpropyl)-3-(3-methylsulfinylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 16737306
1-(3,3-Diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 16737653
1-(3,3-Diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]urea
CID 16737836
4-(3-Benzhydrylureido)Benzenesulfonamide
CID 27869350
1-[(3-Fluorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 56928663
N-[(2-Fluorophenyl)methyl]-N'-[4-(piperidine-1-sulfonyl)phenyl]urea
CID 66610017
1-[(3-Aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea
CID 66610415
1-[(4-Fluorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 66610805
1-Benzyl-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 66611088

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea?
The IUPAC name of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea (CID 3008342) is 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea.
What is the SMILES notation for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea?
The canonical SMILES for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea is CS(=O)(=O)c1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccccc2)cc1.
What is the InChIKey of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea?
The InChIKey is AMQDRIQYZHLWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3S/c1-37(35,36)28-14-12-26(13-15-28)31-29(34)33(27-6-3-2-4-7-27)19-5-18-32-20-16-24(17-21-32)22-23-8-10-25(30)11-9-23/h2-4,6-15,24H,5,16-22H2,1H3,(H,31,34).
What are the key properties of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea?
1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea has a molecular weight of 523.67 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-1-phenylurea is sourced from PubChem (CID 3008342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).