ethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate

C17H16F6N4O2 — CID 137420595

IUPACethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1N
InChIInChI=1S/C17H16F6N4O2/c1-2-29-15(28)26-12-3-4-13(27-14(12)24)25-8-9-5-10(16(18,19)20)7-11(6-9)17(21,22)23/h3-7H,2,8H2,1H3,(H,26,28)(H3,24,25,27)
InChIKeyHZWABDJMXOEWOI-UHFFFAOYSA-N
MW422.33 g/mol
LogP4.88
Rot. Bonds5

About ethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate

ethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate (PubChem CID 137420595) has the molecular formula C17H16F6N4O2 and a molecular weight of 422.33 g/mol. Its IUPAC name is ethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate
PubChem CID137420595
Molecular FormulaC17H16F6N4O2
Molecular Weight422.33 g/mol
Exact Mass422.12
IUPAC Nameethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1N
InChIInChI=1S/C17H16F6N4O2/c1-2-29-15(28)26-12-3-4-13(27-14(12)24)25-8-9-5-10(16(18,19)20)7-11(6-9)17(21,22)23/h3-7H,2,8H2,1H3,(H,26,28)(H3,24,25,27)
InChIKeyHZWABDJMXOEWOI-UHFFFAOYSA-N
XLogP4.88
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.88
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-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate?
The IUPAC name of ethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate (CID 137420595) is ethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate is CCOC(=O)Nc1ccc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1N.
What is the InChIKey of ethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate?
The InChIKey is HZWABDJMXOEWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N4O2/c1-2-29-15(28)26-12-3-4-13(27-14(12)24)25-8-9-5-10(16(18,19)20)7-11(6-9)17(21,22)23/h3-7H,2,8H2,1H3,(H,26,28)(H3,24,25,27).
What are the key properties of ethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate?
ethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate has a molecular weight of 422.33 g/mol, XLogP of 4.88, 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-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate is sourced from PubChem (CID 137420595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).