1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

C85H105ClF3N9O4 — CID 161301133

IUPAC1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Cc3ccccc3)c2)CC1.CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H39N3O.C30H36ClN3O2.C24H30F3N3O/c1-3-11-25(2)33-20-18-30(19-21-33)34(24-27-14-8-5-9-15-27)31(35)32-29-17-10-16-28(23-29)22-26-12-6-4-7-13-26;1-3-7-23(2)33-20-18-27(19-21-33)34(22-24-8-5-4-6-9-24)30(35)32-26-12-16-29(17-13-26)36-28-14-10-25(31)11-15-28;1-2-3-14-29-15-12-22(13-16-29)30(18-19-8-5-4-6-9-19)23(31)28-21-11-7-10-20(17-21)24(25,26)27/h4-10,12-17,23,25,30H,3,11,18-22,24H2,1-2H3,(H,32,35);4-6,8-17,23,27H,3,7,18-22H2,1-2H3,(H,32,35);4-11,17,22H,2-3,12-16,18H2,1H3,(H,28,31)
InChIKeyVHQDSGHJQALWBM-UHFFFAOYSA-N
MW1409.28 g/mol
LogP20.79
Rot. Bonds25

About 1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 161301133) has the molecular formula C85H105ClF3N9O4 and a molecular weight of 1409.28 g/mol. Its IUPAC name is 1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID161301133
Molecular FormulaC85H105ClF3N9O4
Molecular Weight1409.28 g/mol
Exact Mass1407.79
IUPAC Name1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Cc3ccccc3)c2)CC1.CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H39N3O.C30H36ClN3O2.C24H30F3N3O/c1-3-11-25(2)33-20-18-30(19-21-33)34(24-27-14-8-5-9-15-27)31(35)32-29-17-10-16-28(23-29)22-26-12-6-4-7-13-26;1-3-7-23(2)33-20-18-27(19-21-33)34(22-24-8-5-4-6-9-24)30(35)32-26-12-16-29(17-13-26)36-28-14-10-25(31)11-15-28;1-2-3-14-29-15-12-22(13-16-29)30(18-19-8-5-4-6-9-19)23(31)28-21-11-7-10-20(17-21)24(25,26)27/h4-10,12-17,23,25,30H,3,11,18-22,24H2,1-2H3,(H,32,35);4-6,8-17,23,27H,3,7,18-22H2,1-2H3,(H,32,35);4-11,17,22H,2-3,12-16,18H2,1H3,(H,28,31)
InChIKeyVHQDSGHJQALWBM-UHFFFAOYSA-N
XLogP20.79
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001409.28
LogP ≤ 520.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 161301133) is 1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Cc3ccccc3)c2)CC1.CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is VHQDSGHJQALWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O.C30H36ClN3O2.C24H30F3N3O/c1-3-11-25(2)33-20-18-30(19-21-33)34(24-27-14-8-5-9-15-27)31(35)32-29-17-10-16-28(23-29)22-26-12-6-4-7-13-26;1-3-7-23(2)33-20-18-27(19-21-33)34(22-24-8-5-4-6-9-24)30(35)32-26-12-16-29(17-13-26)36-28-14-10-25(31)11-15-28;1-2-3-14-29-15-12-22(13-16-29)30(18-19-8-5-4-6-9-19)23(31)28-21-11-7-10-20(17-21)24(25,26)27/h4-10,12-17,23,25,30H,3,11,18-22,24H2,1-2H3,(H,32,35);4-6,8-17,23,27H,3,7,18-22H2,1-2H3,(H,32,35);4-11,17,22H,2-3,12-16,18H2,1H3,(H,28,31).
What are the key properties of 1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 1409.28 g/mol, XLogP of 20.79, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 161301133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).