N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide

C24H31FN2O3S — CID 90126062

IUPACN-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide
SMILESO=C(NCCCSC1CCCCC1)c1ccc(CNC(O)(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H31FN2O3S/c25-21-13-11-20(12-14-21)24(29,30)27-17-18-7-9-19(10-8-18)23(28)26-15-4-16-31-22-5-2-1-3-6-22/h7-14,22,27,29-30H,1-6,15-17H2,(H,26,28)
InChIKeyPQCNQKQRVOTJRF-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.90
Rot. Bonds10

About N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide

N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide (PubChem CID 90126062) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide
PubChem CID90126062
Molecular FormulaC24H31FN2O3S
Molecular Weight446.59 g/mol
Exact Mass446.20
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide
SMILESO=C(NCCCSC1CCCCC1)c1ccc(CNC(O)(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H31FN2O3S/c25-21-13-11-20(12-14-21)24(29,30)27-17-18-7-9-19(10-8-18)23(28)26-15-4-16-31-22-5-2-1-3-6-22/h7-14,22,27,29-30H,1-6,15-17H2,(H,26,28)
InChIKeyPQCNQKQRVOTJRF-UHFFFAOYSA-N
XLogP3.90
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide (CID 90126062) is N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide is O=C(NCCCSC1CCCCC1)c1ccc(CNC(O)(O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide?
The InChIKey is PQCNQKQRVOTJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c25-21-13-11-20(12-14-21)24(29,30)27-17-18-7-9-19(10-8-18)23(28)26-15-4-16-31-22-5-2-1-3-6-22/h7-14,22,27,29-30H,1-6,15-17H2,(H,26,28).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide?
N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide has a molecular weight of 446.59 g/mol, XLogP of 3.90, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide is sourced from PubChem (CID 90126062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).