3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide

C23H28F2N2O2 — CID 67566996

IUPAC3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide
SMILESCc1cccc(CNC2CCC(CNC(=O)c3cc(F)cc(CF)c3)CC2)c1O
InChIInChI=1S/C23H28F2N2O2/c1-15-3-2-4-18(22(15)28)14-26-21-7-5-16(6-8-21)13-27-23(29)19-9-17(12-24)10-20(25)11-19/h2-4,9-11,16,21,26,28H,5-8,12-14H2,1H3,(H,27,29)
InChIKeyGNKLPZNHNTVADM-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.39
Rot. Bonds7

About 3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide

3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide (PubChem CID 67566996) has the molecular formula C23H28F2N2O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide
PubChem CID67566996
Molecular FormulaC23H28F2N2O2
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Name3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide
SMILESCc1cccc(CNC2CCC(CNC(=O)c3cc(F)cc(CF)c3)CC2)c1O
InChIInChI=1S/C23H28F2N2O2/c1-15-3-2-4-18(22(15)28)14-26-21-7-5-16(6-8-21)13-27-23(29)19-9-17(12-24)10-20(25)11-19/h2-4,9-11,16,21,26,28H,5-8,12-14H2,1H3,(H,27,29)
InChIKeyGNKLPZNHNTVADM-UHFFFAOYSA-N
XLogP4.39
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide?
The IUPAC name of 3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide (CID 67566996) is 3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide?
The canonical SMILES for 3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide is Cc1cccc(CNC2CCC(CNC(=O)c3cc(F)cc(CF)c3)CC2)c1O.
What is the InChIKey of 3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide?
The InChIKey is GNKLPZNHNTVADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O2/c1-15-3-2-4-18(22(15)28)14-26-21-7-5-16(6-8-21)13-27-23(29)19-9-17(12-24)10-20(25)11-19/h2-4,9-11,16,21,26,28H,5-8,12-14H2,1H3,(H,27,29).
What are the key properties of 3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide?
3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide has a molecular weight of 402.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(fluoromethyl)-N-[[4-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 67566996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).