N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C38H46F3N3O2S2 — CID 139949151

IUPACN-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCSc1cccc(SCC)c1N(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)C(=O)C1CCC1
InChIInChI=1S/C38H46F3N3O2S2/c1-3-47-33-15-10-16-34(48-4-2)35(33)44(37(46)28-11-9-12-28)24-8-7-23-43-25-21-30(22-26-43)42-36(45)32-14-6-5-13-31(32)27-17-19-29(20-18-27)38(39,40)41/h5-6,10,13-20,28,30H,3-4,7-9,11-12,21-26H2,1-2H3,(H,42,45)
InChIKeyPEMJUVKFGHFURW-UHFFFAOYSA-N
MW697.93 g/mol
LogP9.40
Rot. Bonds14

About N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 139949151) has the molecular formula C38H46F3N3O2S2 and a molecular weight of 697.93 g/mol. Its IUPAC name is N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID139949151
Molecular FormulaC38H46F3N3O2S2
Molecular Weight697.93 g/mol
Exact Mass697.30
IUPAC NameN-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCSc1cccc(SCC)c1N(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)C(=O)C1CCC1
InChIInChI=1S/C38H46F3N3O2S2/c1-3-47-33-15-10-16-34(48-4-2)35(33)44(37(46)28-11-9-12-28)24-8-7-23-43-25-21-30(22-26-43)42-36(45)32-14-6-5-13-31(32)27-17-19-29(20-18-27)38(39,40)41/h5-6,10,13-20,28,30H,3-4,7-9,11-12,21-26H2,1-2H3,(H,42,45)
InChIKeyPEMJUVKFGHFURW-UHFFFAOYSA-N
XLogP9.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.93
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949210
N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949063
N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949097
N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949137
N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide
CID 139949221
methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995521
methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995675
methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995602
methyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995535
2-methyl-N-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]benzamide
CID 39511855
butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995586
ethyl 3-methyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995560

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 139949151) is N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is CCSc1cccc(SCC)c1N(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)C(=O)C1CCC1.
What is the InChIKey of N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PEMJUVKFGHFURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3N3O2S2/c1-3-47-33-15-10-16-34(48-4-2)35(33)44(37(46)28-11-9-12-28)24-8-7-23-43-25-21-30(22-26-43)42-36(45)32-14-6-5-13-31(32)27-17-19-29(20-18-27)38(39,40)41/h5-6,10,13-20,28,30H,3-4,7-9,11-12,21-26H2,1-2H3,(H,42,45).
What are the key properties of N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 697.93 g/mol, XLogP of 9.40, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139949151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).