methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile

C31H41F3N4O — CID 159473558

IUPACmethane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESC.Cc1ccc(CC2CCN(CCCC(=O)N3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C30H37F3N4O.CH4/c1-22-4-6-23(7-5-22)19-24-10-15-36(16-11-24)14-2-3-29(38)37-17-12-26(13-18-37)35-27-9-8-25(21-34)28(20-27)30(31,32)33;/h4-9,20,24,26,35H,2-3,10-19H2,1H3;1H4
InChIKeyLWCCAXSFMDHZCI-UHFFFAOYSA-N
MW542.69 g/mol
LogP6.66
Rot. Bonds8

About methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile

methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 159473558) has the molecular formula C31H41F3N4O and a molecular weight of 542.69 g/mol. Its IUPAC name is methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Namemethane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID159473558
Molecular FormulaC31H41F3N4O
Molecular Weight542.69 g/mol
Exact Mass542.32
IUPAC Namemethane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESC.Cc1ccc(CC2CCN(CCCC(=O)N3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C30H37F3N4O.CH4/c1-22-4-6-23(7-5-22)19-24-10-15-36(16-11-24)14-2-3-29(38)37-17-12-26(13-18-37)35-27-9-8-25(21-34)28(20-27)30(31,32)33;/h4-9,20,24,26,35H,2-3,10-19H2,1H3;1H4
InChIKeyLWCCAXSFMDHZCI-UHFFFAOYSA-N
XLogP6.66
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane
CID 158700851
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
4-[[1-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90163050
4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90149895
methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 159524081
1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one
CID 130211433
4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane
CID 160724509
ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate
CID 143820573
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one
CID 70845307
4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 58576438
4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane
CID 157327846
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247

Frequently Asked Questions

What is the IUPAC name of methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 159473558) is methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile is C.Cc1ccc(CC2CCN(CCCC(=O)N3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LWCCAXSFMDHZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O.CH4/c1-22-4-6-23(7-5-22)19-24-10-15-36(16-11-24)14-2-3-29(38)37-17-12-26(13-18-37)35-27-9-8-25(21-34)28(20-27)30(31,32)33;/h4-9,20,24,26,35H,2-3,10-19H2,1H3;1H4.
What are the key properties of methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 542.69 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 159473558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).