N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C78H102F5N9O5S — CID 158523447

IUPACN-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=CS(=O)(=O)NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1.CC(F)(F)c1cccc(C(=O)N(Cc2ccccc2)C2CC3CCC(C2)N3Cc2ccccc2)c1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)CC1
InChIInChI=1S/C30H32F2N2O.C26H37N3O.C22H33F3N4O3S/c1-30(31,32)25-14-8-13-24(17-25)29(35)34(21-23-11-6-3-7-12-23)28-18-26-15-16-27(19-28)33(26)20-22-9-4-2-5-10-22;1-4-8-22(3)28-17-15-25(16-18-28)29(20-24-9-6-5-7-10-24)26(30)27-19-23-13-11-21(2)12-14-23;1-4-7-17(3)28-13-10-20(11-14-28)29(15-12-26-33(31,32)5-2)21(30)27-19-9-6-8-18(16-19)22(23,24)25/h2-14,17,26-28H,15-16,18-21H2,1H3;5-7,9-14,22,25H,4,8,15-20H2,1-3H3,(H,27,30);5-6,8-9,16-17,20,26H,2,4,7,10-15H2,1,3H3,(H,27,30)
InChIKeyHMMRNSYAKCBWLL-UHFFFAOYSA-N
MW1372.79 g/mol
LogP16.25
Rot. Bonds25

About N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 158523447) has the molecular formula C78H102F5N9O5S and a molecular weight of 1372.79 g/mol. Its IUPAC name is N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound NameN-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID158523447
Molecular FormulaC78H102F5N9O5S
Molecular Weight1372.79 g/mol
Exact Mass1371.76
IUPAC NameN-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=CS(=O)(=O)NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1.CC(F)(F)c1cccc(C(=O)N(Cc2ccccc2)C2CC3CCC(C2)N3Cc2ccccc2)c1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)CC1
InChIInChI=1S/C30H32F2N2O.C26H37N3O.C22H33F3N4O3S/c1-30(31,32)25-14-8-13-24(17-25)29(35)34(21-23-11-6-3-7-12-23)28-18-26-15-16-27(19-28)33(26)20-22-9-4-2-5-10-22;1-4-8-22(3)28-17-15-25(16-18-28)29(20-24-9-6-5-7-10-24)26(30)27-19-23-13-11-21(2)12-14-23;1-4-7-17(3)28-13-10-20(11-14-28)29(15-12-26-33(31,32)5-2)21(30)27-19-9-6-8-18(16-19)22(23,24)25/h2-14,17,26-28H,15-16,18-21H2,1H3;5-7,9-14,22,25H,4,8,15-20H2,1-3H3,(H,27,30);5-6,8-9,16-17,20,26H,2,4,7,10-15H2,1,3H3,(H,27,30)
InChIKeyHMMRNSYAKCBWLL-UHFFFAOYSA-N
XLogP16.25
TPSA140.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001372.79
LogP ≤ 516.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

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1-(3,3-diphenylpropyl)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 158523447) is N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is C=CS(=O)(=O)NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1.CC(F)(F)c1cccc(C(=O)N(Cc2ccccc2)C2CC3CCC(C2)N3Cc2ccccc2)c1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)CC1.
What is the InChIKey of N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HMMRNSYAKCBWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O.C26H37N3O.C22H33F3N4O3S/c1-30(31,32)25-14-8-13-24(17-25)29(35)34(21-23-11-6-3-7-12-23)28-18-26-15-16-27(19-28)33(26)20-22-9-4-2-5-10-22;1-4-8-22(3)28-17-15-25(16-18-28)29(20-24-9-6-5-7-10-24)26(30)27-19-23-13-11-21(2)12-14-23;1-4-7-17(3)28-13-10-20(11-14-28)29(15-12-26-33(31,32)5-2)21(30)27-19-9-6-8-18(16-19)22(23,24)25/h2-14,17,26-28H,15-16,18-21H2,1H3;5-7,9-14,22,25H,4,8,15-20H2,1-3H3,(H,27,30);5-6,8-9,16-17,20,26H,2,4,7,10-15H2,1,3H3,(H,27,30).
What are the key properties of N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 1372.79 g/mol, XLogP of 16.25, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1,1-difluoroethyl)benzamide;1-benzyl-3-[(4-methylphenyl)methyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-[2-(ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158523447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).