ethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate

C16H17F3N4O2 — CID 110178223

IUPACethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2cccc(C(F)(F)F)c2)nc1N
InChIInChI=1S/C16H17F3N4O2/c1-2-25-15(24)22-12-6-7-13(23-14(12)20)21-9-10-4-3-5-11(8-10)16(17,18)19/h3-8H,2,9H2,1H3,(H,22,24)(H3,20,21,23)
InChIKeyIIDCLXVABKZALW-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.86
Rot. Bonds5

About ethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate

ethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate (PubChem CID 110178223) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is ethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate
PubChem CID110178223
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Nameethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2cccc(C(F)(F)F)c2)nc1N
InChIInChI=1S/C16H17F3N4O2/c1-2-25-15(24)22-12-6-7-13(23-14(12)20)21-9-10-4-3-5-11(8-10)16(17,18)19/h3-8H,2,9H2,1H3,(H,22,24)(H3,20,21,23)
InChIKeyIIDCLXVABKZALW-UHFFFAOYSA-N
XLogP3.86
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate?
The IUPAC name of ethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate (CID 110178223) is ethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate is CCOC(=O)Nc1ccc(NCc2cccc(C(F)(F)F)c2)nc1N.
What is the InChIKey of ethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate?
The InChIKey is IIDCLXVABKZALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-2-25-15(24)22-12-6-7-13(23-14(12)20)21-9-10-4-3-5-11(8-10)16(17,18)19/h3-8H,2,9H2,1H3,(H,22,24)(H3,20,21,23).
What are the key properties of ethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate?
ethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate has a molecular weight of 354.33 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate is sourced from PubChem (CID 110178223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).