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

C30H38ClF3N4O — CID 158700851

IUPAC4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane
SMILESC.N#Cc1ccc(NC2CCN(C(=O)CCCN3CCC(Cc4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H34ClF3N4O.CH4/c30-24-6-3-21(4-7-24)18-22-9-14-36(15-10-22)13-1-2-28(38)37-16-11-25(12-17-37)35-26-8-5-23(20-34)27(19-26)29(31,32)33;/h3-8,19,22,25,35H,1-2,9-18H2;1H4
InChIKeyIHNJWPKMSBGODG-UHFFFAOYSA-N
MW563.11 g/mol
LogP7.00
Rot. Bonds8

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

4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane (PubChem CID 158700851) has the molecular formula C30H38ClF3N4O and a molecular weight of 563.11 g/mol. Its IUPAC name is 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane.

Molecular Properties

Compound Name4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane
PubChem CID158700851
Molecular FormulaC30H38ClF3N4O
Molecular Weight563.11 g/mol
Exact Mass562.27
IUPAC Name4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane
SMILESC.N#Cc1ccc(NC2CCN(C(=O)CCCN3CCC(Cc4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H34ClF3N4O.CH4/c30-24-6-3-21(4-7-24)18-22-9-14-36(15-10-22)13-1-2-28(38)37-16-11-25(12-17-37)35-26-8-5-23(20-34)27(19-26)29(31,32)33;/h3-8,19,22,25,35H,1-2,9-18H2;1H4
InChIKeyIHNJWPKMSBGODG-UHFFFAOYSA-N
XLogP7.00
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.11
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 159473558
4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90149895
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-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
CID 70645076
4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane
CID 160724509
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
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
1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one
CID 130211433
1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70845347
4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide
CID 144994150

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane?
The IUPAC name of 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane (CID 158700851) is 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane.
What is the SMILES notation for 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane?
The canonical SMILES for 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane is C.N#Cc1ccc(NC2CCN(C(=O)CCCN3CCC(Cc4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane?
The InChIKey is IHNJWPKMSBGODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N4O.CH4/c30-24-6-3-21(4-7-24)18-22-9-14-36(15-10-22)13-1-2-28(38)37-16-11-25(12-17-37)35-26-8-5-23(20-34)27(19-26)29(31,32)33;/h3-8,19,22,25,35H,1-2,9-18H2;1H4.
What are the key properties of 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane?
4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane has a molecular weight of 563.11 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane is sourced from PubChem (CID 158700851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).