N-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

C20H16F3N3O3 — CID 118273321

IUPACN-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESO=C(NC1(CO)CC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)13-2-6-17(24-10-13)29-14-3-5-15-12(9-14)1-4-16(25-15)18(28)26-19(11-27)7-8-19/h1-6,9-10,27H,7-8,11H2,(H,26,28)
InChIKeyIZVHHFKTEOXPQG-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.70
Rot. Bonds5

About N-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

N-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (PubChem CID 118273321) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
PubChem CID118273321
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC NameN-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESO=C(NC1(CO)CC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)13-2-6-17(24-10-13)29-14-3-5-15-12(9-14)1-4-16(25-15)18(28)26-19(11-27)7-8-19/h1-6,9-10,27H,7-8,11H2,(H,26,28)
InChIKeyIZVHHFKTEOXPQG-UHFFFAOYSA-N
XLogP3.70
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (CID 118273321) is N-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is O=C(NC1(CO)CC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1.
What is the InChIKey of N-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The InChIKey is IZVHHFKTEOXPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c21-20(22,23)13-2-6-17(24-10-13)29-14-3-5-15-12(9-14)1-4-16(25-15)18(28)26-19(11-27)7-8-19/h1-6,9-10,27H,7-8,11H2,(H,26,28).
What are the key properties of N-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
N-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide has a molecular weight of 403.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclopropyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is sourced from PubChem (CID 118273321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).