[2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate

C18H15F7N4O2 — CID 171837264

IUPAC[2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate
SMILESCc1nc(N(C)C(=O)Oc2c(/C(N)=C/N)cc(C(F)(F)F)cc2C(F)(F)F)ccc1F
InChIInChI=1S/C18H15F7N4O2/c1-8-12(19)3-4-14(28-8)29(2)16(30)31-15-10(13(27)7-26)5-9(17(20,21)22)6-11(15)18(23,24)25/h3-7H,26-27H2,1-2H3/b13-7-
InChIKeyVTHYXKVEWSRQBF-QPEQYQDCSA-N
MW452.33 g/mol
LogP4.42
Rot. Bonds3

About [2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate

[2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate (PubChem CID 171837264) has the molecular formula C18H15F7N4O2 and a molecular weight of 452.33 g/mol. Its IUPAC name is [2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate
PubChem CID171837264
Molecular FormulaC18H15F7N4O2
Molecular Weight452.33 g/mol
Exact Mass452.11
IUPAC Name[2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate
SMILESCc1nc(N(C)C(=O)Oc2c(/C(N)=C/N)cc(C(F)(F)F)cc2C(F)(F)F)ccc1F
InChIInChI=1S/C18H15F7N4O2/c1-8-12(19)3-4-14(28-8)29(2)16(30)31-15-10(13(27)7-26)5-9(17(20,21)22)6-11(15)18(23,24)25/h3-7H,26-27H2,1-2H3/b13-7-
InChIKeyVTHYXKVEWSRQBF-QPEQYQDCSA-N
XLogP4.42
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate?
The IUPAC name of [2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate (CID 171837264) is [2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate.
What is the SMILES notation for [2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate?
The canonical SMILES for [2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate is Cc1nc(N(C)C(=O)Oc2c(/C(N)=C/N)cc(C(F)(F)F)cc2C(F)(F)F)ccc1F.
What is the InChIKey of [2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate?
The InChIKey is VTHYXKVEWSRQBF-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H15F7N4O2/c1-8-12(19)3-4-14(28-8)29(2)16(30)31-15-10(13(27)7-26)5-9(17(20,21)22)6-11(15)18(23,24)25/h3-7H,26-27H2,1-2H3/b13-7-.
What are the key properties of [2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate?
[2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate has a molecular weight of 452.33 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate is sourced from PubChem (CID 171837264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).