1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide

C108H126Cl2F9N13O7S — CID 161135250

IUPAC1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide
SMILESC#CCCCN1CCC(N(Cc2ccccc2CC(=O)C=C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.CC(F)(F)C(=O)NC1CCN(Cc2ccc(F)cc2)CC1.CC(F)(F)C(=O)NC1CCN(Cc2cccc(F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccccc2Sc2ccccc2)CC1.O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C30H37N3OS.C28H31Cl2N3O2.C20H20F3N3O2.2C15H19F3N2O/c1-3-12-24(2)32-21-19-26(20-22-32)33(23-25-13-6-4-7-14-25)30(34)31-28-17-10-11-18-29(28)35-27-15-8-5-9-16-27;1-3-5-8-15-32-16-13-24(14-17-32)33(28(35)31-23-11-12-26(29)27(30)19-23)20-22-10-7-6-9-21(22)18-25(34)4-2;21-20(22,23)15-7-4-8-17(13-15)25-19(28)24-16-9-11-26(12-10-16)18(27)14-5-2-1-3-6-14;1-15(17,18)14(21)19-13-6-8-20(9-7-13)10-11-2-4-12(16)5-3-11;1-15(17,18)14(21)19-13-5-7-20(8-6-13)10-11-3-2-4-12(16)9-11/h4-11,13-18,24,26H,3,12,19-23H2,1-2H3,(H,31,34);1,4,6-7,9-12,19,24H,2,5,8,13-18,20H2,(H,31,35);1-8,13,16H,9-12H2,(H2,24,25,28);2-5,13H,6-10H2,1H3,(H,19,21);2-4,9,13H,5-8,10H2,1H3,(H,19,21)
InChIKeyUMSAUNVMVGDTFS-UHFFFAOYSA-N
MW1992.23 g/mol
LogP22.98
Rot. Bonds30

About 1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide

1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide (PubChem CID 161135250) has the molecular formula C108H126Cl2F9N13O7S and a molecular weight of 1992.23 g/mol. Its IUPAC name is 1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide
PubChem CID161135250
Molecular FormulaC108H126Cl2F9N13O7S
Molecular Weight1992.23 g/mol
Exact Mass1989.89
IUPAC Name1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide
SMILESC#CCCCN1CCC(N(Cc2ccccc2CC(=O)C=C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.CC(F)(F)C(=O)NC1CCN(Cc2ccc(F)cc2)CC1.CC(F)(F)C(=O)NC1CCN(Cc2cccc(F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccccc2Sc2ccccc2)CC1.O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C30H37N3OS.C28H31Cl2N3O2.C20H20F3N3O2.2C15H19F3N2O/c1-3-12-24(2)32-21-19-26(20-22-32)33(23-25-13-6-4-7-14-25)30(34)31-28-17-10-11-18-29(28)35-27-15-8-5-9-16-27;1-3-5-8-15-32-16-13-24(14-17-32)33(28(35)31-23-11-12-26(29)27(30)19-23)20-22-10-7-6-9-21(22)18-25(34)4-2;21-20(22,23)15-7-4-8-17(13-15)25-19(28)24-16-9-11-26(12-10-16)18(27)14-5-2-1-3-6-14;1-15(17,18)14(21)19-13-6-8-20(9-7-13)10-11-2-4-12(16)5-3-11;1-15(17,18)14(21)19-13-5-7-20(8-6-13)10-11-3-2-4-12(16)9-11/h4-11,13-18,24,26H,3,12,19-23H2,1-2H3,(H,31,34);1,4,6-7,9-12,19,24H,2,5,8,13-18,20H2,(H,31,35);1-8,13,16H,9-12H2,(H2,24,25,28);2-5,13H,6-10H2,1H3,(H,19,21);2-4,9,13H,5-8,10H2,1H3,(H,19,21)
InChIKeyUMSAUNVMVGDTFS-UHFFFAOYSA-N
XLogP22.98
TPSA214.35 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001992.23
LogP ≤ 522.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide?
The IUPAC name of 1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide (CID 161135250) is 1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for 1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide?
The canonical SMILES for 1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide is C#CCCCN1CCC(N(Cc2ccccc2CC(=O)C=C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.CC(F)(F)C(=O)NC1CCN(Cc2ccc(F)cc2)CC1.CC(F)(F)C(=O)NC1CCN(Cc2cccc(F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccccc2Sc2ccccc2)CC1.O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide?
The InChIKey is UMSAUNVMVGDTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3OS.C28H31Cl2N3O2.C20H20F3N3O2.2C15H19F3N2O/c1-3-12-24(2)32-21-19-26(20-22-32)33(23-25-13-6-4-7-14-25)30(34)31-28-17-10-11-18-29(28)35-27-15-8-5-9-16-27;1-3-5-8-15-32-16-13-24(14-17-32)33(28(35)31-23-11-12-26(29)27(30)19-23)20-22-10-7-6-9-21(22)18-25(34)4-2;21-20(22,23)15-7-4-8-17(13-15)25-19(28)24-16-9-11-26(12-10-16)18(27)14-5-2-1-3-6-14;1-15(17,18)14(21)19-13-6-8-20(9-7-13)10-11-2-4-12(16)5-3-11;1-15(17,18)14(21)19-13-5-7-20(8-6-13)10-11-3-2-4-12(16)9-11/h4-11,13-18,24,26H,3,12,19-23H2,1-2H3,(H,31,34);1,4,6-7,9-12,19,24H,2,5,8,13-18,20H2,(H,31,35);1-8,13,16H,9-12H2,(H2,24,25,28);2-5,13H,6-10H2,1H3,(H,19,21);2-4,9,13H,5-8,10H2,1H3,(H,19,21).
What are the key properties of 1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide?
1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide has a molecular weight of 1992.23 g/mol, XLogP of 22.98, 30 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 161135250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).