4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane

C61H93F3N6O3 — CID 155713585

IUPAC4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane
SMILESC=C1CCC(C)C(=O)N1.CC(=O)Cc1ccc(C)cc1.CCC.CCC(C)C.CCCCCN(CCC)CCN1CCN(c2ccc(OC[C@@H](C)C(Nc3ccc(C#N)c(C(F)(F)F)c3)=C3CCC3)cc2)CC1
InChIInChI=1S/C36H50F3N5O.C10H12O.C7H11NO.C5H12.C3H8/c1-4-6-7-18-42(17-5-2)19-20-43-21-23-44(24-22-43)32-13-15-33(16-14-32)45-27-28(3)35(29-9-8-10-29)41-31-12-11-30(26-40)34(25-31)36(37,38)39;1-8-3-5-10(6-4-8)7-9(2)11;1-5-3-4-6(2)8-7(5)9;1-4-5(2)3;1-3-2/h11-16,25,28,41H,4-10,17-24,27H2,1-3H3;3-6H,7H2,1-2H3;5H,2-4H2,1H3,(H,8,9);5H,4H2,1-3H3;3H2,1-2H3/t28-;;;;/m1..../s1
InChIKeyUJOSQUNDWUNOFP-VSZUHEEPSA-N
MW1015.45 g/mol
LogP14.81
Rot. Bonds19

About 4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane

4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane (PubChem CID 155713585) has the molecular formula C61H93F3N6O3 and a molecular weight of 1015.45 g/mol. Its IUPAC name is 4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane.

Molecular Properties

Compound Name4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane
PubChem CID155713585
Molecular FormulaC61H93F3N6O3
Molecular Weight1015.45 g/mol
Exact Mass1014.73
IUPAC Name4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane
SMILESC=C1CCC(C)C(=O)N1.CC(=O)Cc1ccc(C)cc1.CCC.CCC(C)C.CCCCCN(CCC)CCN1CCN(c2ccc(OC[C@@H](C)C(Nc3ccc(C#N)c(C(F)(F)F)c3)=C3CCC3)cc2)CC1
InChIInChI=1S/C36H50F3N5O.C10H12O.C7H11NO.C5H12.C3H8/c1-4-6-7-18-42(17-5-2)19-20-43-21-23-44(24-22-43)32-13-15-33(16-14-32)45-27-28(3)35(29-9-8-10-29)41-31-12-11-30(26-40)34(25-31)36(37,38)39;1-8-3-5-10(6-4-8)7-9(2)11;1-5-3-4-6(2)8-7(5)9;1-4-5(2)3;1-3-2/h11-16,25,28,41H,4-10,17-24,27H2,1-3H3;3-6H,7H2,1-2H3;5H,2-4H2,1H3,(H,8,9);5H,4H2,1-3H3;3H2,1-2H3/t28-;;;;/m1..../s1
InChIKeyUJOSQUNDWUNOFP-VSZUHEEPSA-N
XLogP14.81
TPSA100.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.45
LogP ≤ 514.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane?
The IUPAC name of 4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane (CID 155713585) is 4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane.
What is the SMILES notation for 4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane?
The canonical SMILES for 4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane is C=C1CCC(C)C(=O)N1.CC(=O)Cc1ccc(C)cc1.CCC.CCC(C)C.CCCCCN(CCC)CCN1CCN(c2ccc(OC[C@@H](C)C(Nc3ccc(C#N)c(C(F)(F)F)c3)=C3CCC3)cc2)CC1.
What is the InChIKey of 4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane?
The InChIKey is UJOSQUNDWUNOFP-VSZUHEEPSA-N. The full InChI is InChI=1S/C36H50F3N5O.C10H12O.C7H11NO.C5H12.C3H8/c1-4-6-7-18-42(17-5-2)19-20-43-21-23-44(24-22-43)32-13-15-33(16-14-32)45-27-28(3)35(29-9-8-10-29)41-31-12-11-30(26-40)34(25-31)36(37,38)39;1-8-3-5-10(6-4-8)7-9(2)11;1-5-3-4-6(2)8-7(5)9;1-4-5(2)3;1-3-2/h11-16,25,28,41H,4-10,17-24,27H2,1-3H3;3-6H,7H2,1-2H3;5H,2-4H2,1H3,(H,8,9);5H,4H2,1-3H3;3H2,1-2H3/t28-;;;;/m1..../s1.
What are the key properties of 4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane?
4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane has a molecular weight of 1015.45 g/mol, XLogP of 14.81, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-cyclobutylidene-2-methyl-3-[4-[4-[2-[pentyl(propyl)amino]ethyl]piperazin-1-yl]phenoxy]propyl]amino]-2-(trifluoromethyl)benzonitrile;2-methylbutane;3-methyl-6-methylidenepiperidin-2-one;1-(4-methylphenyl)propan-2-one;propane is sourced from PubChem (CID 155713585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).