N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide

C24H25FN2O2S — CID 126629394

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide
SMILESCCCSc1ccc(-c2cnccc2CO)cc1C(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C24H25FN2O2S/c1-3-10-30-23-7-6-18(21-14-26-9-8-19(21)15-28)12-20(23)24(29)27-13-17-5-4-16(2)22(25)11-17/h4-9,11-12,14,28H,3,10,13,15H2,1-2H3,(H,27,29)
InChIKeyVSCZENQSYLGOPK-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.12
Rot. Bonds8

About N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide

N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide (PubChem CID 126629394) has the molecular formula C24H25FN2O2S and a molecular weight of 424.54 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide
PubChem CID126629394
Molecular FormulaC24H25FN2O2S
Molecular Weight424.54 g/mol
Exact Mass424.16
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide
SMILESCCCSc1ccc(-c2cnccc2CO)cc1C(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C24H25FN2O2S/c1-3-10-30-23-7-6-18(21-14-26-9-8-19(21)15-28)12-20(23)24(29)27-13-17-5-4-16(2)22(25)11-17/h4-9,11-12,14,28H,3,10,13,15H2,1-2H3,(H,27,29)
InChIKeyVSCZENQSYLGOPK-UHFFFAOYSA-N
XLogP5.12
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide (CID 126629394) is N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide is CCCSc1ccc(-c2cnccc2CO)cc1C(=O)NCc1ccc(C)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide?
The InChIKey is VSCZENQSYLGOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2S/c1-3-10-30-23-7-6-18(21-14-26-9-8-19(21)15-28)12-20(23)24(29)27-13-17-5-4-16(2)22(25)11-17/h4-9,11-12,14,28H,3,10,13,15H2,1-2H3,(H,27,29).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide?
N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide has a molecular weight of 424.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide is sourced from PubChem (CID 126629394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).