N-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide

C32H25FN2O2S — CID 44764648

IUPACN-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide
SMILESO=C(NC(c1ccc(F)cc1)c1ccc(SCc2ccccc2)cc1)c1cccnc1Oc1ccccc1
InChIInChI=1S/C32H25FN2O2S/c33-26-17-13-24(14-18-26)30(25-15-19-28(20-16-25)38-22-23-8-3-1-4-9-23)35-31(36)29-12-7-21-34-32(29)37-27-10-5-2-6-11-27/h1-21,30H,22H2,(H,35,36)
InChIKeyLMCJYOMGPIBTQK-UHFFFAOYSA-N
MW520.63 g/mol
LogP7.82
Rot. Bonds9

About N-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide

N-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide (PubChem CID 44764648) has the molecular formula C32H25FN2O2S and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide
PubChem CID44764648
Molecular FormulaC32H25FN2O2S
Molecular Weight520.63 g/mol
Exact Mass520.16
IUPAC NameN-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide
SMILESO=C(NC(c1ccc(F)cc1)c1ccc(SCc2ccccc2)cc1)c1cccnc1Oc1ccccc1
InChIInChI=1S/C32H25FN2O2S/c33-26-17-13-24(14-18-26)30(25-15-19-28(20-16-25)38-22-23-8-3-1-4-9-23)35-31(36)29-12-7-21-34-32(29)37-27-10-5-2-6-11-27/h1-21,30H,22H2,(H,35,36)
InChIKeyLMCJYOMGPIBTQK-UHFFFAOYSA-N
XLogP7.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide?
The IUPAC name of N-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide (CID 44764648) is N-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide.
What is the SMILES notation for N-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide?
The canonical SMILES for N-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide is O=C(NC(c1ccc(F)cc1)c1ccc(SCc2ccccc2)cc1)c1cccnc1Oc1ccccc1.
What is the InChIKey of N-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide?
The InChIKey is LMCJYOMGPIBTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O2S/c33-26-17-13-24(14-18-26)30(25-15-19-28(20-16-25)38-22-23-8-3-1-4-9-23)35-31(36)29-12-7-21-34-32(29)37-27-10-5-2-6-11-27/h1-21,30H,22H2,(H,35,36).
What are the key properties of N-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide?
N-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzylsulfanylphenyl)-(4-fluorophenyl)methyl]-2-phenoxypyridine-3-carboxamide is sourced from PubChem (CID 44764648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).