3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

C94H124F10N12O8S — CID 158523205

IUPAC3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)CC1.CCCCN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1.CCCCS(=O)(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H33N3O3.C24H30F3N3O3S.C23H28F3N3O.C22H33F4N3O/c1-3-7-19(2)27-14-12-22(13-15-27)28(17-20-8-5-4-6-9-20)25(29)26-21-10-11-23-24(16-21)31-18-30-23;1-2-3-16-34(32,33)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;1-2-13-28-14-11-21(12-15-28)29(17-18-7-4-3-5-8-18)22(30)27-20-10-6-9-19(16-20)23(24,25)26;1-4-6-12-29(18-10-13-28(14-11-18)16(3)7-5-2)21(30)27-17-8-9-20(23)19(15-17)22(24,25)26/h4-6,8-11,16,19,22H,3,7,12-15,17-18H2,1-2H3,(H,26,29);4-11,17,22H,2-3,12-16,18H2,1H3,(H,28,31);3-10,16,21H,2,11-15,17H2,1H3,(H,27,30);8-9,15-16,18H,4-7,10-14H2,1-3H3,(H,27,30)
InChIKeyHMLXRYAMNIVVCB-UHFFFAOYSA-N
MW1772.15 g/mol
LogP22.18
Rot. Bonds29

About 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 158523205) has the molecular formula C94H124F10N12O8S and a molecular weight of 1772.15 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID158523205
Molecular FormulaC94H124F10N12O8S
Molecular Weight1772.15 g/mol
Exact Mass1770.92
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)CC1.CCCCN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1.CCCCS(=O)(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H33N3O3.C24H30F3N3O3S.C23H28F3N3O.C22H33F4N3O/c1-3-7-19(2)27-14-12-22(13-15-27)28(17-20-8-5-4-6-9-20)25(29)26-21-10-11-23-24(16-21)31-18-30-23;1-2-3-16-34(32,33)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;1-2-13-28-14-11-21(12-15-28)29(17-18-7-4-3-5-8-18)22(30)27-20-10-6-9-19(16-20)23(24,25)26;1-4-6-12-29(18-10-13-28(14-11-18)16(3)7-5-2)21(30)27-17-8-9-20(23)19(15-17)22(24,25)26/h4-6,8-11,16,19,22H,3,7,12-15,17-18H2,1-2H3,(H,26,29);4-11,17,22H,2-3,12-16,18H2,1H3,(H,28,31);3-10,16,21H,2,11-15,17H2,1H3,(H,27,30);8-9,15-16,18H,4-7,10-14H2,1-3H3,(H,27,30)
InChIKeyHMLXRYAMNIVVCB-UHFFFAOYSA-N
XLogP22.18
TPSA194.92 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.15
LogP ≤ 522.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711434
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite
CID 145278472
1-benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide
CID 126711173
1-[3-(ethenylsulfanylamino)propyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 145278502
1-propyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696237
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea
CID 126711318
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 126711574
1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711264
1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157194086
1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 145278496
tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate
CID 126961865

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 158523205) is 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)CC1.CCCCN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1.CCCCS(=O)(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is HMLXRYAMNIVVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3.C24H30F3N3O3S.C23H28F3N3O.C22H33F4N3O/c1-3-7-19(2)27-14-12-22(13-15-27)28(17-20-8-5-4-6-9-20)25(29)26-21-10-11-23-24(16-21)31-18-30-23;1-2-3-16-34(32,33)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;1-2-13-28-14-11-21(12-15-28)29(17-18-7-4-3-5-8-18)22(30)27-20-10-6-9-19(16-20)23(24,25)26;1-4-6-12-29(18-10-13-28(14-11-18)16(3)7-5-2)21(30)27-17-8-9-20(23)19(15-17)22(24,25)26/h4-6,8-11,16,19,22H,3,7,12-15,17-18H2,1-2H3,(H,26,29);4-11,17,22H,2-3,12-16,18H2,1H3,(H,28,31);3-10,16,21H,2,11-15,17H2,1H3,(H,27,30);8-9,15-16,18H,4-7,10-14H2,1-3H3,(H,27,30).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 1772.15 g/mol, XLogP of 22.18, 29 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-butyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 158523205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).