[2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate

C27H25F3N2O3 — CID 140688620

IUPAC[2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate
SMILESCc1ccccc1CNC1CC1c1ccc(C(=O)NCc2ccccc2)c(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C27H25F3N2O3/c1-17-7-5-6-10-20(17)16-31-23-14-22(23)19-11-12-21(24(13-19)35-26(34)27(28,29)30)25(33)32-15-18-8-3-2-4-9-18/h2-13,22-23,31H,14-16H2,1H3,(H,32,33)
InChIKeySSOZXOPLWGLHSN-UHFFFAOYSA-N
MW482.50 g/mol
LogP5.04
Rot. Bonds8

About [2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate

[2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 140688620) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is [2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID140688620
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name[2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate
SMILESCc1ccccc1CNC1CC1c1ccc(C(=O)NCc2ccccc2)c(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C27H25F3N2O3/c1-17-7-5-6-10-20(17)16-31-23-14-22(23)19-11-12-21(24(13-19)35-26(34)27(28,29)30)25(33)32-15-18-8-3-2-4-9-18/h2-13,22-23,31H,14-16H2,1H3,(H,32,33)
InChIKeySSOZXOPLWGLHSN-UHFFFAOYSA-N
XLogP5.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
CID 118305002
N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
CID 118304923
4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide
CID 174857950
2-N-benzyl-6-N-[(2-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097211
N-benzyl-2-(trifluoromethoxy)benzamide
CID 174848356
N-benzyl-4-[2-[(2-chloro-5-cyanophenyl)methylamino]cyclopropyl]benzamide
CID 118305141
N-benzyl-2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109368361
N-benzyl-4-bromo-2-methoxybenzamide
CID 22346886
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863
2-(2-methylphenyl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464858
2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 33311555
N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide
CID 118304504

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate (CID 140688620) is [2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate is Cc1ccccc1CNC1CC1c1ccc(C(=O)NCc2ccccc2)c(OC(=O)C(F)(F)F)c1.
What is the InChIKey of [2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is SSOZXOPLWGLHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-17-7-5-6-10-20(17)16-31-23-14-22(23)19-11-12-21(24(13-19)35-26(34)27(28,29)30)25(33)32-15-18-8-3-2-4-9-18/h2-13,22-23,31H,14-16H2,1H3,(H,32,33).
What are the key properties of [2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate?
[2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 482.50 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140688620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).