4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

C20H19F3N4O2S — CID 36926756

IUPAC4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESN#Cc1ccsc1NC(=O)CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C20H19F3N4O2S/c21-20(22,23)12-25-18(29)14-3-1-13(2-4-14)10-27(16-5-6-16)11-17(28)26-19-15(9-24)7-8-30-19/h1-4,7-8,16H,5-6,10-12H2,(H,25,29)(H,26,28)
InChIKeyZNXJWMDTBXTGJP-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.51
Rot. Bonds8

About 4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 36926756) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID36926756
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESN#Cc1ccsc1NC(=O)CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C20H19F3N4O2S/c21-20(22,23)12-25-18(29)14-3-1-13(2-4-14)10-27(16-5-6-16)11-17(28)26-19-15(9-24)7-8-30-19/h1-4,7-8,16H,5-6,10-12H2,(H,25,29)(H,26,28)
InChIKeyZNXJWMDTBXTGJP-UHFFFAOYSA-N
XLogP3.51
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 36926756) is 4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is N#Cc1ccsc1NC(=O)CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C1CC1.
What is the InChIKey of 4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is ZNXJWMDTBXTGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c21-20(22,23)12-25-18(29)14-3-1-13(2-4-14)10-27(16-5-6-16)11-17(28)26-19-15(9-24)7-8-30-19/h1-4,7-8,16H,5-6,10-12H2,(H,25,29)(H,26,28).
What are the key properties of 4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 436.46 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 36926756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).