N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C35H42F3N3O2S2 — CID 139949137

IUPACN-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCSc1cccc(SC)c1CCCC(=O)NCCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C35H42F3N3O2S2/c1-44-31-12-8-13-32(45-2)30(31)11-7-14-33(42)39-21-5-6-22-41-23-19-27(20-24-41)40-34(43)29-10-4-3-9-28(29)25-15-17-26(18-16-25)35(36,37)38/h3-4,8-10,12-13,15-18,27H,5-7,11,14,19-24H2,1-2H3,(H,39,42)(H,40,43)
InChIKeyAQLCZOCMCXPYIL-UHFFFAOYSA-N
MW657.87 g/mol
LogP7.93
Rot. Bonds14

About N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 139949137) has the molecular formula C35H42F3N3O2S2 and a molecular weight of 657.87 g/mol. Its IUPAC name is N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID139949137
Molecular FormulaC35H42F3N3O2S2
Molecular Weight657.87 g/mol
Exact Mass657.27
IUPAC NameN-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCSc1cccc(SC)c1CCCC(=O)NCCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C35H42F3N3O2S2/c1-44-31-12-8-13-32(45-2)30(31)11-7-14-33(42)39-21-5-6-22-41-23-19-27(20-24-41)40-34(43)29-10-4-3-9-28(29)25-15-17-26(18-16-25)35(36,37)38/h3-4,8-10,12-13,15-18,27H,5-7,11,14,19-24H2,1-2H3,(H,39,42)(H,40,43)
InChIKeyAQLCZOCMCXPYIL-UHFFFAOYSA-N
XLogP7.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.87
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949097
N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949151
N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949160
methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995675
ethyl 3-methyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995560
methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995602
(Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide
CID 142276863
methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995521
methyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995535
2-ethoxyethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 70027950
butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995586
N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949063

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 139949137) is N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is CSc1cccc(SC)c1CCCC(=O)NCCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AQLCZOCMCXPYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N3O2S2/c1-44-31-12-8-13-32(45-2)30(31)11-7-14-33(42)39-21-5-6-22-41-23-19-27(20-24-41)40-34(43)29-10-4-3-9-28(29)25-15-17-26(18-16-25)35(36,37)38/h3-4,8-10,12-13,15-18,27H,5-7,11,14,19-24H2,1-2H3,(H,39,42)(H,40,43).
What are the key properties of N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 657.87 g/mol, XLogP of 7.93, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139949137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).