N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide

C27H26F3N3O3S — CID 145267192

IUPACN-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide
SMILESCSc1ccc(-c2ccc3c(C(F)(F)F)c(C(=O)NC(CC(C)C)C(=O)NC4(C#N)CC4)oc3c2)cc1
InChIInChI=1S/C27H26F3N3O3S/c1-15(2)12-20(24(34)33-26(14-31)10-11-26)32-25(35)23-22(27(28,29)30)19-9-6-17(13-21(19)36-23)16-4-7-18(37-3)8-5-16/h4-9,13,15,20H,10-12H2,1-3H3,(H,32,35)(H,33,34)
InChIKeySMWFLPZBCBEROE-UHFFFAOYSA-N
MW529.58 g/mol
LogP6.16
Rot. Bonds8

About N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide

N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide (PubChem CID 145267192) has the molecular formula C27H26F3N3O3S and a molecular weight of 529.58 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide
PubChem CID145267192
Molecular FormulaC27H26F3N3O3S
Molecular Weight529.58 g/mol
Exact Mass529.16
IUPAC NameN-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide
SMILESCSc1ccc(-c2ccc3c(C(F)(F)F)c(C(=O)NC(CC(C)C)C(=O)NC4(C#N)CC4)oc3c2)cc1
InChIInChI=1S/C27H26F3N3O3S/c1-15(2)12-20(24(34)33-26(14-31)10-11-26)32-25(35)23-22(27(28,29)30)19-9-6-17(13-21(19)36-23)16-4-7-18(37-3)8-5-16/h4-9,13,15,20H,10-12H2,1-3H3,(H,32,35)(H,33,34)
InChIKeySMWFLPZBCBEROE-UHFFFAOYSA-N
XLogP6.16
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide
CID 159023999
N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 135189527
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 166677303
7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
CID 163770911
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide
CID 175786004
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(8-methoxydibenzofuran-3-yl)ethyl]amino]pentanamide
CID 163823529
N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 166666921
2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 156807218
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677539
[7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate
CID 175300377
2-[(7-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 166677250

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide (CID 145267192) is N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide is CSc1ccc(-c2ccc3c(C(F)(F)F)c(C(=O)NC(CC(C)C)C(=O)NC4(C#N)CC4)oc3c2)cc1.
What is the InChIKey of N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide?
The InChIKey is SMWFLPZBCBEROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3S/c1-15(2)12-20(24(34)33-26(14-31)10-11-26)32-25(35)23-22(27(28,29)30)19-9-6-17(13-21(19)36-23)16-4-7-18(37-3)8-5-16/h4-9,13,15,20H,10-12H2,1-3H3,(H,32,35)(H,33,34).
What are the key properties of N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide?
N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide has a molecular weight of 529.58 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 145267192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).