1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C24H30F3N3OS — CID 145278496

IUPAC1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCSN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H30F3N3OS/c1-2-3-16-32-29-14-12-22(13-15-29)30(18-19-8-5-4-6-9-19)23(31)28-21-11-7-10-20(17-21)24(25,26)27/h4-11,17,22H,2-3,12-16,18H2,1H3,(H,28,31)
InChIKeyXIHXQTMGAQGAPU-UHFFFAOYSA-N
MW465.59 g/mol
LogP6.65
Rot. Bonds8

About 1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 145278496) has the molecular formula C24H30F3N3OS and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID145278496
Molecular FormulaC24H30F3N3OS
Molecular Weight465.59 g/mol
Exact Mass465.21
IUPAC Name1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCSN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H30F3N3OS/c1-2-3-16-32-29-14-12-22(13-15-29)30(18-19-8-5-4-6-9-19)23(31)28-21-11-7-10-20(17-21)24(25,26)27/h4-11,17,22H,2-3,12-16,18H2,1H3,(H,28,31)
InChIKeyXIHXQTMGAQGAPU-UHFFFAOYSA-N
XLogP6.65
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157194086
1-benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42704267
1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea
CID 126711576
1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3487348
1-propyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696237
2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide
CID 126711173
(2S)-2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 126711688
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 126711574
1-[3-(ethenylsulfanylamino)propyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 145278502
4-[3,3-diphenylpropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid
CID 69321680

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 145278496) is 1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is CCCCSN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is XIHXQTMGAQGAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3OS/c1-2-3-16-32-29-14-12-22(13-15-29)30(18-19-8-5-4-6-9-19)23(31)28-21-11-7-10-20(17-21)24(25,26)27/h4-11,17,22H,2-3,12-16,18H2,1H3,(H,28,31).
What are the key properties of 1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 465.59 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 145278496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).