4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

C21H19F6N5O2 — CID 71565963

IUPAC4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
SMILESNC(=O)c1cc(-c2cnn(CC(F)(F)F)c2)c2ccc(CN3CCOC(C(F)(F)F)C3)cc2n1
InChIInChI=1S/C21H19F6N5O2/c22-20(23,24)11-32-9-13(7-29-32)15-6-17(19(28)33)30-16-5-12(1-2-14(15)16)8-31-3-4-34-18(10-31)21(25,26)27/h1-2,5-7,9,18H,3-4,8,10-11H2,(H2,28,33)
InChIKeyVPPHPVWUPJYTQV-UHFFFAOYSA-N
MW487.40 g/mol
LogP3.52
Rot. Bonds5

About 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide (PubChem CID 71565963) has the molecular formula C21H19F6N5O2 and a molecular weight of 487.40 g/mol. Its IUPAC name is 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
PubChem CID71565963
Molecular FormulaC21H19F6N5O2
Molecular Weight487.40 g/mol
Exact Mass487.14
IUPAC Name4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
SMILESNC(=O)c1cc(-c2cnn(CC(F)(F)F)c2)c2ccc(CN3CCOC(C(F)(F)F)C3)cc2n1
InChIInChI=1S/C21H19F6N5O2/c22-20(23,24)11-32-9-13(7-29-32)15-6-17(19(28)33)30-16-5-12(1-2-14(15)16)8-31-3-4-34-18(10-31)21(25,26)27/h1-2,5-7,9,18H,3-4,8,10-11H2,(H2,28,33)
InChIKeyVPPHPVWUPJYTQV-UHFFFAOYSA-N
XLogP3.52
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The IUPAC name of 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide (CID 71565963) is 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The canonical SMILES for 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide is NC(=O)c1cc(-c2cnn(CC(F)(F)F)c2)c2ccc(CN3CCOC(C(F)(F)F)C3)cc2n1.
What is the InChIKey of 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The InChIKey is VPPHPVWUPJYTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N5O2/c22-20(23,24)11-32-9-13(7-29-32)15-6-17(19(28)33)30-16-5-12(1-2-14(15)16)8-31-3-4-34-18(10-31)21(25,26)27/h1-2,5-7,9,18H,3-4,8,10-11H2,(H2,28,33).
What are the key properties of 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide has a molecular weight of 487.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 71565963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).