N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide

C37H43F4N5O2S — CID 143242524

IUPACN-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
SMILESCCc1nn(C(CC)C(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCC2=CCC=C(F)C=C2)nc1=O
InChIInChI=1S/C37H43F4N5O2S/c1-5-32-34(47)42-36(49-25-27-10-9-11-31(38)21-14-27)46(43-32)33(6-2)35(48)45(23-22-44(7-3)8-4)24-26-12-15-28(16-13-26)29-17-19-30(20-18-29)37(39,40)41/h10-21,33H,5-9,22-25H2,1-4H3
InChIKeyIPZBDGDGLXUCPM-UHFFFAOYSA-N
MW697.84 g/mol
LogP8.04
Rot. Bonds15

About N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide

N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide (PubChem CID 143242524) has the molecular formula C37H43F4N5O2S and a molecular weight of 697.84 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
PubChem CID143242524
Molecular FormulaC37H43F4N5O2S
Molecular Weight697.84 g/mol
Exact Mass697.31
IUPAC NameN-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
SMILESCCc1nn(C(CC)C(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCC2=CCC=C(F)C=C2)nc1=O
InChIInChI=1S/C37H43F4N5O2S/c1-5-32-34(47)42-36(49-25-27-10-9-11-31(38)21-14-27)46(43-32)33(6-2)35(48)45(23-22-44(7-3)8-4)24-26-12-15-28(16-13-26)29-17-19-30(20-18-29)37(39,40)41/h10-21,33H,5-9,22-25H2,1-4H3
InChIKeyIPZBDGDGLXUCPM-UHFFFAOYSA-N
XLogP8.04
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide with MolForge

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Related Compounds

2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 143241857
N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 143241919
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(iodomethyl)-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 89345752
N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide
CID 143241862
N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 54760223
N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid
CID 11650488
2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid
CID 143241935
ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate
CID 11411471
N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide
CID 143241912
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
CID 123735368
2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 162548880
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
CID 23135986

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide (CID 143242524) is N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide is CCc1nn(C(CC)C(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCC2=CCC=C(F)C=C2)nc1=O.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide?
The InChIKey is IPZBDGDGLXUCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F4N5O2S/c1-5-32-34(47)42-36(49-25-27-10-9-11-31(38)21-14-27)46(43-32)33(6-2)35(48)45(23-22-44(7-3)8-4)24-26-12-15-28(16-13-26)29-17-19-30(20-18-29)37(39,40)41/h10-21,33H,5-9,22-25H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide?
N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide has a molecular weight of 697.84 g/mol, XLogP of 8.04, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide is sourced from PubChem (CID 143242524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).