N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C40H46F3N3O3 — CID 44533763

IUPACN-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)c1cc(CNC2CCCCC2)ccc1-c1cccc(CNCc2ccc(-c3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H45N3O.C2HF3O2/c1-2-3-23-40-38(42)37-25-31(28-41-35-15-8-5-9-16-35)19-22-36(37)34-14-10-11-30(24-34)27-39-26-29-17-20-33(21-18-29)32-12-6-4-7-13-32;3-2(4,5)1(6)7/h4,6-7,10-14,17-22,24-25,35,39,41H,2-3,5,8-9,15-16,23,26-28H2,1H3,(H,40,42);(H,6,7)
InChIKeyXZADKSATOWRPQP-UHFFFAOYSA-N
MW673.82 g/mol
LogP8.90
Rot. Bonds13

About N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44533763) has the molecular formula C40H46F3N3O3 and a molecular weight of 673.82 g/mol. Its IUPAC name is N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44533763
Molecular FormulaC40H46F3N3O3
Molecular Weight673.82 g/mol
Exact Mass673.35
IUPAC NameN-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)c1cc(CNC2CCCCC2)ccc1-c1cccc(CNCc2ccc(-c3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H45N3O.C2HF3O2/c1-2-3-23-40-38(42)37-25-31(28-41-35-15-8-5-9-16-35)19-22-36(37)34-14-10-11-30(24-34)27-39-26-29-17-20-33(21-18-29)32-12-6-4-7-13-32;3-2(4,5)1(6)7/h4,6-7,10-14,17-22,24-25,35,39,41H,2-3,5,8-9,15-16,23,26-28H2,1H3,(H,40,42);(H,6,7)
InChIKeyXZADKSATOWRPQP-UHFFFAOYSA-N
XLogP8.90
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 58.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44533763) is N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CCCCNC(=O)c1cc(CNC2CCCCC2)ccc1-c1cccc(CNCc2ccc(-c3ccccc3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is XZADKSATOWRPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O.C2HF3O2/c1-2-3-23-40-38(42)37-25-31(28-41-35-15-8-5-9-16-35)19-22-36(37)34-14-10-11-30(24-34)27-39-26-29-17-20-33(21-18-29)32-12-6-4-7-13-32;3-2(4,5)1(6)7/h4,6-7,10-14,17-22,24-25,35,39,41H,2-3,5,8-9,15-16,23,26-28H2,1H3,(H,40,42);(H,6,7).
What are the key properties of N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 673.82 g/mol, XLogP of 8.90, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44533763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).