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

C24H25FN2O2S — CID 126629391

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-propylsulfanylbenzamide
SMILESCCCSc1ccc(-c2ncccc2CO)cc1C(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C24H25FN2O2S/c1-3-11-30-22-9-8-18(23-19(15-28)5-4-10-26-23)13-20(22)24(29)27-14-17-7-6-16(2)21(25)12-17/h4-10,12-13,28H,3,11,14-15H2,1-2H3,(H,27,29)
InChIKeyKVGCFFLRTZFUAX-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.12
Rot. Bonds8

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

N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-propylsulfanylbenzamide (PubChem CID 126629391) 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-[3-(hydroxymethyl)-2-pyridinyl]-2-propylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-propylsulfanylbenzamide
PubChem CID126629391
Molecular FormulaC24H25FN2O2S
Molecular Weight424.54 g/mol
Exact Mass424.16
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-propylsulfanylbenzamide
SMILESCCCSc1ccc(-c2ncccc2CO)cc1C(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C24H25FN2O2S/c1-3-11-30-22-9-8-18(23-19(15-28)5-4-10-26-23)13-20(22)24(29)27-14-17-7-6-16(2)21(25)12-17/h4-10,12-13,28H,3,11,14-15H2,1-2H3,(H,27,29)
InChIKeyKVGCFFLRTZFUAX-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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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylbutoxy)benzamide
CID 144908484
N-[(3-fluoro-4-methylphenyl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 18153619
N-[(6-cyclopropyloxy-5-fluoro-3-pyridinyl)methyl]-2-fluoro-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide
CID 169245851
2-fluoro-N-[[2-(3-methylphenyl)-3-pyridinyl]methyl]benzamide
CID 53148188
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-4-pyridinyl]benzamide
CID 126629287
2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]-N-[(3-methylphenyl)methyl]benzamide
CID 126629412
N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide
CID 155298425
N-[(3-fluoro-4-methylphenyl)methyl]-2,4-dimethylbenzamide
CID 34485315
2,4-difluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
CID 34485300
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzamide
CID 126629314
N-[(3-fluoro-4-methylphenyl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 34485959
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1H-pyrazol-5-yl]benzamide
CID 126629310

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-propylsulfanylbenzamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-propylsulfanylbenzamide (CID 126629391) is N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-propylsulfanylbenzamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-propylsulfanylbenzamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-propylsulfanylbenzamide is CCCSc1ccc(-c2ncccc2CO)cc1C(=O)NCc1ccc(C)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-propylsulfanylbenzamide?
The InChIKey is KVGCFFLRTZFUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2S/c1-3-11-30-22-9-8-18(23-19(15-28)5-4-10-26-23)13-20(22)24(29)27-14-17-7-6-16(2)21(25)12-17/h4-10,12-13,28H,3,11,14-15H2,1-2H3,(H,27,29).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-propylsulfanylbenzamide?
N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-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-[3-(hydroxymethyl)-2-pyridinyl]-2-propylsulfanylbenzamide is sourced from PubChem (CID 126629391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).