ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate

C16H16F3N5O4 — CID 67456580

IUPACethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(C)nc1)c1cc(C(F)(F)F)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C16H16F3N5O4/c1-3-28-15(25)23(8-10-5-4-9(2)21-7-10)11-6-12(16(17,18)19)22-14(20)13(11)24(26)27/h4-7H,3,8H2,1-2H3,(H2,20,22)
InChIKeyFKPNCHRHFMAFFO-UHFFFAOYSA-N
MW399.33 g/mol
LogP3.46
Rot. Bonds5

About ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate

ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate (PubChem CID 67456580) has the molecular formula C16H16F3N5O4 and a molecular weight of 399.33 g/mol. Its IUPAC name is ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate
PubChem CID67456580
Molecular FormulaC16H16F3N5O4
Molecular Weight399.33 g/mol
Exact Mass399.12
IUPAC Nameethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(C)nc1)c1cc(C(F)(F)F)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C16H16F3N5O4/c1-3-28-15(25)23(8-10-5-4-9(2)21-7-10)11-6-12(16(17,18)19)22-14(20)13(11)24(26)27/h4-7H,3,8H2,1-2H3,(H2,20,22)
InChIKeyFKPNCHRHFMAFFO-UHFFFAOYSA-N
XLogP3.46
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate?
The IUPAC name of ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate (CID 67456580) is ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate is CCOC(=O)N(Cc1ccc(C)nc1)c1cc(C(F)(F)F)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate?
The InChIKey is FKPNCHRHFMAFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O4/c1-3-28-15(25)23(8-10-5-4-9(2)21-7-10)11-6-12(16(17,18)19)22-14(20)13(11)24(26)27/h4-7H,3,8H2,1-2H3,(H2,20,22).
What are the key properties of ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate?
ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate has a molecular weight of 399.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-[(6-methyl-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 67456580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).