[3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate

C12H13F6N3O4 — CID 118387211

IUPAC[3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate
SMILESCOc1nc(OC(=O)NC[C@](C)(O)C(F)(F)F)c(N)cc1C(F)(F)F
InChIInChI=1S/C12H13F6N3O4/c1-10(23,12(16,17)18)4-20-9(22)25-8-6(19)3-5(11(13,14)15)7(21-8)24-2/h3,23H,4,19H2,1-2H3,(H,20,22)/t10-/m0/s1
InChIKeyKTCHAUIIKJBNKV-JTQLQIEISA-N
MW377.24 g/mol
LogP2.09
Rot. Bonds4

About [3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate

[3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate (PubChem CID 118387211) has the molecular formula C12H13F6N3O4 and a molecular weight of 377.24 g/mol. Its IUPAC name is [3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate.

Molecular Properties

Compound Name[3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate
PubChem CID118387211
Molecular FormulaC12H13F6N3O4
Molecular Weight377.24 g/mol
Exact Mass377.08
IUPAC Name[3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate
SMILESCOc1nc(OC(=O)NC[C@](C)(O)C(F)(F)F)c(N)cc1C(F)(F)F
InChIInChI=1S/C12H13F6N3O4/c1-10(23,12(16,17)18)4-20-9(22)25-8-6(19)3-5(11(13,14)15)7(21-8)24-2/h3,23H,4,19H2,1-2H3,(H,20,22)/t10-/m0/s1
InChIKeyKTCHAUIIKJBNKV-JTQLQIEISA-N
XLogP2.09
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate?
The IUPAC name of [3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate (CID 118387211) is [3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate.
What is the SMILES notation for [3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate?
The canonical SMILES for [3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate is COc1nc(OC(=O)NC[C@](C)(O)C(F)(F)F)c(N)cc1C(F)(F)F.
What is the InChIKey of [3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate?
The InChIKey is KTCHAUIIKJBNKV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13F6N3O4/c1-10(23,12(16,17)18)4-20-9(22)25-8-6(19)3-5(11(13,14)15)7(21-8)24-2/h3,23H,4,19H2,1-2H3,(H,20,22)/t10-/m0/s1.
What are the key properties of [3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate?
[3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate has a molecular weight of 377.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-methoxy-5-(trifluoromethyl)-2-pyridinyl] N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]carbamate is sourced from PubChem (CID 118387211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).