2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide

C17H19BrF2N2OS — CID 78900392

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C17H19BrF2N2OS/c1-11(12-4-5-15(19)16(20)6-12)22(3)17(23)9-21(2)8-14-7-13(18)10-24-14/h4-7,10-11H,8-9H2,1-3H3
InChIKeyZAXGVAYTUYVPMS-UHFFFAOYSA-N
MW417.32 g/mol
LogP4.44
Rot. Bonds6

About 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide

2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide (PubChem CID 78900392) has the molecular formula C17H19BrF2N2OS and a molecular weight of 417.32 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
PubChem CID78900392
Molecular FormulaC17H19BrF2N2OS
Molecular Weight417.32 g/mol
Exact Mass416.04
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C17H19BrF2N2OS/c1-11(12-4-5-15(19)16(20)6-12)22(3)17(23)9-21(2)8-14-7-13(18)10-24-14/h4-7,10-11H,8-9H2,1-3H3
InChIKeyZAXGVAYTUYVPMS-UHFFFAOYSA-N
XLogP4.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-thiophen-2-ylacetamide
CID 134026968
2-[cyclopropyl(ethyl)amino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
CID 78897751
N-[1-(3,4-difluorophenyl)ethyl]-N-methylhexanamide
CID 86918334
3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanamide
CID 55832375
4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline
CID 54984893
N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 31160526
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 51955974
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80625425
N-[1-(4-fluorophenyl)ethyl]-2-[(3-fluorophenyl)methyl-methylamino]-N-methylacetamide
CID 86913404
N-[1-(3,4-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62732806
N-[1-(3,4-difluorophenyl)ethyl]-2-(1-hydroxycyclohexyl)-N-methylacetamide
CID 111331706
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 134041772

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide (CID 78900392) is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide is CC(c1ccc(F)c(F)c1)N(C)C(=O)CN(C)Cc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide?
The InChIKey is ZAXGVAYTUYVPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2N2OS/c1-11(12-4-5-15(19)16(20)6-12)22(3)17(23)9-21(2)8-14-7-13(18)10-24-14/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide?
2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide has a molecular weight of 417.32 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 78900392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).