N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide

C42H55F3N8O5S — CID 178006528

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide
SMILESCCc1cc(N(C=S)C(C)(C)C(=O)N(C)c2ccc(C#N)c(C(F)(F)F)c2)ccc1OCCN1CCNCC1.CNC(=O)C(CCC=O)Nc1cccc(C)c1.NC=O
InChIInChI=1S/C28H34F3N5O2S.C13H18N2O2.CH3NO/c1-5-20-16-23(8-9-25(20)38-15-14-35-12-10-33-11-13-35)36(19-39)27(2,3)26(37)34(4)22-7-6-21(18-32)24(17-22)28(29,30)31;1-10-5-3-6-11(9-10)15-12(7-4-8-16)13(17)14-2;2-1-3/h6-9,16-17,19,33H,5,10-15H2,1-4H3;3,5-6,8-9,12,15H,4,7H2,1-2H3,(H,14,17);1H,(H2,2,3)
InChIKeyBEINCPIKTOGMFZ-UHFFFAOYSA-N
MW841.01 g/mol
LogP5.23
Rot. Bonds16

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide (PubChem CID 178006528) has the molecular formula C42H55F3N8O5S and a molecular weight of 841.01 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide
PubChem CID178006528
Molecular FormulaC42H55F3N8O5S
Molecular Weight841.01 g/mol
Exact Mass840.40
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide
SMILESCCc1cc(N(C=S)C(C)(C)C(=O)N(C)c2ccc(C#N)c(C(F)(F)F)c2)ccc1OCCN1CCNCC1.CNC(=O)C(CCC=O)Nc1cccc(C)c1.NC=O
InChIInChI=1S/C28H34F3N5O2S.C13H18N2O2.CH3NO/c1-5-20-16-23(8-9-25(20)38-15-14-35-12-10-33-11-13-35)36(19-39)27(2,3)26(37)34(4)22-7-6-21(18-32)24(17-22)28(29,30)31;1-10-5-3-6-11(9-10)15-12(7-4-8-16)13(17)14-2;2-1-3/h6-9,16-17,19,33H,5,10-15H2,1-4H3;3,5-6,8-9,12,15H,4,7H2,1-2H3,(H,14,17);1H,(H2,2,3)
InChIKeyBEINCPIKTOGMFZ-UHFFFAOYSA-N
XLogP5.23
TPSA173.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.01
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide
CID 134441205
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide
CID 167238038
4-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162189819
2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide
CID 154945145
4-[3-[4-[2-[(3S,5S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 161274520
4-[3-[4-[2-[(2S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-2-(hydroxymethyl)piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 146752523
ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile
CID 153330172
4-[3-[3-ethyl-4-[2-(2-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 154945085
4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 154941438
(2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide
CID 154955944
2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]prop-2-enamide
CID 176652372
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide (CID 178006528) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide is CCc1cc(N(C=S)C(C)(C)C(=O)N(C)c2ccc(C#N)c(C(F)(F)F)c2)ccc1OCCN1CCNCC1.CNC(=O)C(CCC=O)Nc1cccc(C)c1.NC=O.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide?
The InChIKey is BEINCPIKTOGMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O2S.C13H18N2O2.CH3NO/c1-5-20-16-23(8-9-25(20)38-15-14-35-12-10-33-11-13-35)36(19-39)27(2,3)26(37)34(4)22-7-6-21(18-32)24(17-22)28(29,30)31;1-10-5-3-6-11(9-10)15-12(7-4-8-16)13(17)14-2;2-1-3/h6-9,16-17,19,33H,5,10-15H2,1-4H3;3,5-6,8-9,12,15H,4,7H2,1-2H3,(H,14,17);1H,(H2,2,3).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide has a molecular weight of 841.01 g/mol, XLogP of 5.23, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-ethyl-N-methanethioyl-4-(2-piperazin-1-ylethoxy)anilino]-N,2-dimethylpropanamide;formamide;N-methyl-2-(3-methylanilino)-5-oxopentanamide is sourced from PubChem (CID 178006528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).