[6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate

C17H13F3N2O5 — CID 130429797

IUPAC[6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate
SMILESO=C(O)Oc1cc(-c2ccc(OC(F)(F)F)cc2)cc(NC(=O)C2CC2)n1
InChIInChI=1S/C17H13F3N2O5/c18-17(19,20)27-12-5-3-9(4-6-12)11-7-13(22-15(23)10-1-2-10)21-14(8-11)26-16(24)25/h3-8,10H,1-2H2,(H,24,25)(H,21,22,23)
InChIKeyNTOQSQYOZOONBD-UHFFFAOYSA-N
MW382.29 g/mol
LogP4.05
Rot. Bonds5

About [6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate

[6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate (PubChem CID 130429797) has the molecular formula C17H13F3N2O5 and a molecular weight of 382.29 g/mol. Its IUPAC name is [6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate
PubChem CID130429797
Molecular FormulaC17H13F3N2O5
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Name[6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate
SMILESO=C(O)Oc1cc(-c2ccc(OC(F)(F)F)cc2)cc(NC(=O)C2CC2)n1
InChIInChI=1S/C17H13F3N2O5/c18-17(19,20)27-12-5-3-9(4-6-12)11-7-13(22-15(23)10-1-2-10)21-14(8-11)26-16(24)25/h3-8,10H,1-2H2,(H,24,25)(H,21,22,23)
InChIKeyNTOQSQYOZOONBD-UHFFFAOYSA-N
XLogP4.05
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate (CID 130429797) is [6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate is O=C(O)Oc1cc(-c2ccc(OC(F)(F)F)cc2)cc(NC(=O)C2CC2)n1.
What is the InChIKey of [6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate?
The InChIKey is NTOQSQYOZOONBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O5/c18-17(19,20)27-12-5-3-9(4-6-12)11-7-13(22-15(23)10-1-2-10)21-14(8-11)26-16(24)25/h3-8,10H,1-2H2,(H,24,25)(H,21,22,23).
What are the key properties of [6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate?
[6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 382.29 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 130429797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).