N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide

C38H39ClF3N5O5S — CID 69137027

IUPACN-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)NC2CC3CCC(C2)N3Cc2ccc(Cl)cc2)cc1.O=C(NC(F)(F)F)c1ccccc1
InChIInChI=1S/C30H33ClN4O4S.C8H6F3NO/c1-20-6-14-26(15-7-20)40(38,39)34-28-5-3-2-4-27(28)30(37)32-18-29(36)33-23-16-24-12-13-25(17-23)35(24)19-21-8-10-22(31)11-9-21;9-8(10,11)12-7(13)6-4-2-1-3-5-6/h2-11,14-15,23-25,34H,12-13,16-19H2,1H3,(H,32,37)(H,33,36);1-5H,(H,12,13)
InChIKeyXRSMWPPOKUFYFO-UHFFFAOYSA-N
MW770.27 g/mol
LogP6.43
Rot. Bonds10

About N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide

N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide (PubChem CID 69137027) has the molecular formula C38H39ClF3N5O5S and a molecular weight of 770.27 g/mol. Its IUPAC name is N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide
PubChem CID69137027
Molecular FormulaC38H39ClF3N5O5S
Molecular Weight770.27 g/mol
Exact Mass769.23
IUPAC NameN-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)NC2CC3CCC(C2)N3Cc2ccc(Cl)cc2)cc1.O=C(NC(F)(F)F)c1ccccc1
InChIInChI=1S/C30H33ClN4O4S.C8H6F3NO/c1-20-6-14-26(15-7-20)40(38,39)34-28-5-3-2-4-27(28)30(37)32-18-29(36)33-23-16-24-12-13-25(17-23)35(24)19-21-8-10-22(31)11-9-21;9-8(10,11)12-7(13)6-4-2-1-3-5-6/h2-11,14-15,23-25,34H,12-13,16-19H2,1H3,(H,32,37)(H,33,36);1-5H,(H,12,13)
InChIKeyXRSMWPPOKUFYFO-UHFFFAOYSA-N
XLogP6.43
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.27
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[3-(trifluoromethyl)anilino]benzamide;2-[3-(trifluoromethyl)anilino]benzamide
CID 87718136
N-[2-[[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-chlorobenzamide
CID 12002973
N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide
CID 68821614
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 2979882
2-chloro-N-[(1R,5R)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110280
N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 68821045
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 126412821
5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide
CID 12003417
2-methyl-N-[(1S,5R)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 51685001
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
CID 24665941
N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide
CID 69137046
N-[(2,5-diethylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 100558623

Frequently Asked Questions

What is the IUPAC name of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide (CID 69137027) is N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide is Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)NC2CC3CCC(C2)N3Cc2ccc(Cl)cc2)cc1.O=C(NC(F)(F)F)c1ccccc1.
What is the InChIKey of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide?
The InChIKey is XRSMWPPOKUFYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O4S.C8H6F3NO/c1-20-6-14-26(15-7-20)40(38,39)34-28-5-3-2-4-27(28)30(37)32-18-29(36)33-23-16-24-12-13-25(17-23)35(24)19-21-8-10-22(31)11-9-21;9-8(10,11)12-7(13)6-4-2-1-3-5-6/h2-11,14-15,23-25,34H,12-13,16-19H2,1H3,(H,32,37)(H,33,36);1-5H,(H,12,13).
What are the key properties of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide?
N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide has a molecular weight of 770.27 g/mol, XLogP of 6.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide is sourced from PubChem (CID 69137027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).