1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C24H28F5N3O — CID 157194086

IUPAC1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(F)(F)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H28F5N3O/c1-23(25,26)12-15-31-13-10-21(11-14-31)32(17-18-6-3-2-4-7-18)22(33)30-20-9-5-8-19(16-20)24(27,28)29/h2-9,16,21H,10-15,17H2,1H3,(H,30,33)
InChIKeyMCQOIULAHJSLIJ-UHFFFAOYSA-N
MW469.50 g/mol
LogP6.25
Rot. Bonds7

About 1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 157194086) has the molecular formula C24H28F5N3O and a molecular weight of 469.50 g/mol. Its IUPAC name is 1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID157194086
Molecular FormulaC24H28F5N3O
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Name1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(F)(F)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H28F5N3O/c1-23(25,26)12-15-31-13-10-21(11-14-31)32(17-18-6-3-2-4-7-18)22(33)30-20-9-5-8-19(16-20)24(27,28)29/h2-9,16,21H,10-15,17H2,1H3,(H,30,33)
InChIKeyMCQOIULAHJSLIJ-UHFFFAOYSA-N
XLogP6.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-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-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-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 145278496
1-propyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696237
1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3487348
1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea
CID 126711576
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide
CID 126711173
2-[benzyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2315099
(2S)-2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 126711688
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
2-(1-butylpiperidin-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 145278481

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 157194086) is 1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is CC(F)(F)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MCQOIULAHJSLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F5N3O/c1-23(25,26)12-15-31-13-10-21(11-14-31)32(17-18-6-3-2-4-7-18)22(33)30-20-9-5-8-19(16-20)24(27,28)29/h2-9,16,21H,10-15,17H2,1H3,(H,30,33).
What are the key properties of 1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 469.50 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 157194086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).