N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide

C30H31FN4O5 — CID 135868278

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide
SMILESCOc1ccc(CCN(C)C(=O)CCc2nnc(-c3ccc(OCc4cccc(F)c4)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C30H31FN4O5/c1-35(16-15-20-7-13-26(38-2)27(18-20)39-3)28(36)14-12-25-30(37)32-29(34-33-25)22-8-10-24(11-9-22)40-19-21-5-4-6-23(31)17-21/h4-11,13,17-18H,12,14-16,19H2,1-3H3,(H,32,34,37)
InChIKeyVNSJJLMZZPMMMN-UHFFFAOYSA-N
MW546.60 g/mol
LogP4.20
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide (PubChem CID 135868278) has the molecular formula C30H31FN4O5 and a molecular weight of 546.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide
PubChem CID135868278
Molecular FormulaC30H31FN4O5
Molecular Weight546.60 g/mol
Exact Mass546.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide
SMILESCOc1ccc(CCN(C)C(=O)CCc2nnc(-c3ccc(OCc4cccc(F)c4)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C30H31FN4O5/c1-35(16-15-20-7-13-26(38-2)27(18-20)39-3)28(36)14-12-25-30(37)32-29(34-33-25)22-8-10-24(11-9-22)40-19-21-5-4-6-23(31)17-21/h4-11,13,17-18H,12,14-16,19H2,1-3H3,(H,32,34,37)
InChIKeyVNSJJLMZZPMMMN-UHFFFAOYSA-N
XLogP4.20
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135859511
N-benzyl-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide
CID 135868676
3-[3-[4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135859010
3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135872100
3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135868662
3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871625
3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871658
N-benzyl-3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide
CID 135859156
N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135872279
3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
CID 135868445
3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
CID 135868877
2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 10367746

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide (CID 135868278) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide is COc1ccc(CCN(C)C(=O)CCc2nnc(-c3ccc(OCc4cccc(F)c4)cc3)[nH]c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide?
The InChIKey is VNSJJLMZZPMMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O5/c1-35(16-15-20-7-13-26(38-2)27(18-20)39-3)28(36)14-12-25-30(37)32-29(34-33-25)22-8-10-24(11-9-22)40-19-21-5-4-6-23(31)17-21/h4-11,13,17-18H,12,14-16,19H2,1-3H3,(H,32,34,37).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide has a molecular weight of 546.60 g/mol, XLogP of 4.20, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide is sourced from PubChem (CID 135868278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).