N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide

C22H19F2N3O2S — CID 55691366

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
SMILESCNC(=O)C(NC(=O)c1ccc(SCc2cccnc2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H19F2N3O2S/c1-25-22(29)20(16-6-9-18(23)19(24)11-16)27-21(28)15-4-7-17(8-5-15)30-13-14-3-2-10-26-12-14/h2-12,20H,13H2,1H3,(H,25,29)(H,27,28)
InChIKeyRVNKKLKVDXOJHL-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.87
Rot. Bonds7

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide (PubChem CID 55691366) has the molecular formula C22H19F2N3O2S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
PubChem CID55691366
Molecular FormulaC22H19F2N3O2S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
SMILESCNC(=O)C(NC(=O)c1ccc(SCc2cccnc2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H19F2N3O2S/c1-25-22(29)20(16-6-9-18(23)19(24)11-16)27-21(28)15-4-7-17(8-5-15)30-13-14-3-2-10-26-12-14/h2-12,20H,13H2,1H3,(H,25,29)(H,27,28)
InChIKeyRVNKKLKVDXOJHL-UHFFFAOYSA-N
XLogP3.87
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,6-difluorophenyl)propan-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 55877942
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methoxymethyl)benzamide
CID 134051659
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
CID 134051669
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-phenylmethoxybenzamide
CID 55501489
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55629313
N-(3-bromophenyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 38885627
N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 97057365
N-(4-hydroxy-2-methylpentyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 111448039
4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130397502
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 79024068
3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 62727163

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide (CID 55691366) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide is CNC(=O)C(NC(=O)c1ccc(SCc2cccnc2)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The InChIKey is RVNKKLKVDXOJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2S/c1-25-22(29)20(16-6-9-18(23)19(24)11-16)27-21(28)15-4-7-17(8-5-15)30-13-14-3-2-10-26-12-14/h2-12,20H,13H2,1H3,(H,25,29)(H,27,28).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide has a molecular weight of 427.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 55691366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).