1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen

C79H121Cl2F3N12O4 — CID 158953660

IUPAC1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen
SMILESCC(C)(C)c1ccc(C(CNC(=O)Nc2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1.CC(C)CC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)N1CCN(C2CCCCC2)CC1.COc1ccc(NC(=O)NCC(c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C30H41F3N4O.C26H36N4O2.C23H36Cl2N4O.4H2/c1-29(2,3)23-11-9-22(10-12-23)27(37-19-17-36(18-20-37)26-7-5-4-6-8-26)21-34-28(38)35-25-15-13-24(14-16-25)30(31,32)33;1-32-24-14-12-22(13-15-24)28-26(31)27-20-25(21-8-4-2-5-9-21)30-18-16-29(17-19-30)23-10-6-3-7-11-23;1-17(2)12-22(16-26-23(30)27-20-14-18(24)13-19(25)15-20)29-10-8-28(9-11-29)21-6-4-3-5-7-21;;;;/h9-16,26-27H,4-8,17-21H2,1-3H3,(H2,34,35,38);2,4-5,8-9,12-15,23,25H,3,6-7,10-11,16-20H2,1H3,(H2,27,28,31);13-15,17,21-22H,3-12,16H2,1-2H3,(H2,26,27,30);4*1H
InChIKeyJLSWGJGSSXAYQZ-UHFFFAOYSA-N
MW1430.82 g/mol
LogP17.79
Rot. Bonds20

About 1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen

1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen (PubChem CID 158953660) has the molecular formula C79H121Cl2F3N12O4 and a molecular weight of 1430.82 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen
PubChem CID158953660
Molecular FormulaC79H121Cl2F3N12O4
Molecular Weight1430.82 g/mol
Exact Mass1428.90
IUPAC Name1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen
SMILESCC(C)(C)c1ccc(C(CNC(=O)Nc2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1.CC(C)CC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)N1CCN(C2CCCCC2)CC1.COc1ccc(NC(=O)NCC(c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C30H41F3N4O.C26H36N4O2.C23H36Cl2N4O.4H2/c1-29(2,3)23-11-9-22(10-12-23)27(37-19-17-36(18-20-37)26-7-5-4-6-8-26)21-34-28(38)35-25-15-13-24(14-16-25)30(31,32)33;1-32-24-14-12-22(13-15-24)28-26(31)27-20-25(21-8-4-2-5-9-21)30-18-16-29(17-19-30)23-10-6-3-7-11-23;1-17(2)12-22(16-26-23(30)27-20-14-18(24)13-19(25)15-20)29-10-8-28(9-11-29)21-6-4-3-5-7-21;;;;/h9-16,26-27H,4-8,17-21H2,1-3H3,(H2,34,35,38);2,4-5,8-9,12-15,23,25H,3,6-7,10-11,16-20H2,1H3,(H2,27,28,31);13-15,17,21-22H,3-12,16H2,1-2H3,(H2,26,27,30);4*1H
InChIKeyJLSWGJGSSXAYQZ-UHFFFAOYSA-N
XLogP17.79
TPSA152.06 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.82
LogP ≤ 517.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen with MolForge

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Related Compounds

1-(3,5-Dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea
CID 20779424
1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen
CID 157052635
1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen
CID 158183810
2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(2-methoxyphenyl)ethanamine;2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]ethanamine;1-(4-methylphenyl)-3-[2-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]urea;molecular hydrogen
CID 158735521
1-Benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 159262344
1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 159358655
2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-fluorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)urea
CID 160070004
1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen
CID 160851392
1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 161114876
N-(4-butan-2-ylphenyl)-4-(tert-butylsulfonylamino)piperidine-1-carboxamide;N-(4-tert-butylphenyl)-4-(tert-butylsulfonylamino)piperidine-1-carboxamide;4-(tert-butylsulfonylamino)-N-(4-chlorophenyl)piperidine-1-carboxamide;4-(tert-butylsulfonylamino)-N-(4-methoxyphenyl)piperidine-1-carboxamide;4-(tert-butylsulfonylamino)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;4-(tert-butylsulfonylamino)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 161182583
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
1-Benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 161462243

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen?
The IUPAC name of 1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen (CID 158953660) is 1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen is CC(C)(C)c1ccc(C(CNC(=O)Nc2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1.CC(C)CC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)N1CCN(C2CCCCC2)CC1.COc1ccc(NC(=O)NCC(c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen?
The InChIKey is JLSWGJGSSXAYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N4O.C26H36N4O2.C23H36Cl2N4O.4H2/c1-29(2,3)23-11-9-22(10-12-23)27(37-19-17-36(18-20-37)26-7-5-4-6-8-26)21-34-28(38)35-25-15-13-24(14-16-25)30(31,32)33;1-32-24-14-12-22(13-15-24)28-26(31)27-20-25(21-8-4-2-5-9-21)30-18-16-29(17-19-30)23-10-6-3-7-11-23;1-17(2)12-22(16-26-23(30)27-20-14-18(24)13-19(25)15-20)29-10-8-28(9-11-29)21-6-4-3-5-7-21;;;;/h9-16,26-27H,4-8,17-21H2,1-3H3,(H2,34,35,38);2,4-5,8-9,12-15,23,25H,3,6-7,10-11,16-20H2,1H3,(H2,27,28,31);13-15,17,21-22H,3-12,16H2,1-2H3,(H2,26,27,30);4*1H.
What are the key properties of 1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen?
1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen has a molecular weight of 1430.82 g/mol, XLogP of 17.79, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen is sourced from PubChem (CID 158953660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).