N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

C26H18F4N4O3 — CID 118273326

IUPACN-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESO=C(NC1CC(=O)N(c2ccc(F)cc2)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C26H18F4N4O3/c27-17-3-5-19(6-4-17)34-14-18(12-24(34)35)32-25(36)22-8-1-15-11-20(7-9-21(15)33-22)37-23-10-2-16(13-31-23)26(28,29)30/h1-11,13,18H,12,14H2,(H,32,36)
InChIKeyMVCGVBDMNXNYPS-UHFFFAOYSA-N
MW510.45 g/mol
LogP5.12
Rot. Bonds5

About N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (PubChem CID 118273326) has the molecular formula C26H18F4N4O3 and a molecular weight of 510.45 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
PubChem CID118273326
Molecular FormulaC26H18F4N4O3
Molecular Weight510.45 g/mol
Exact Mass510.13
IUPAC NameN-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESO=C(NC1CC(=O)N(c2ccc(F)cc2)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C26H18F4N4O3/c27-17-3-5-19(6-4-17)34-14-18(12-24(34)35)32-25(36)22-8-1-15-11-20(7-9-21(15)33-22)37-23-10-2-16(13-31-23)26(28,29)30/h1-11,13,18H,12,14H2,(H,32,36)
InChIKeyMVCGVBDMNXNYPS-UHFFFAOYSA-N
XLogP5.12
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (CID 118273326) is N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1.
What is the InChIKey of N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The InChIKey is MVCGVBDMNXNYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N4O3/c27-17-3-5-19(6-4-17)34-14-18(12-24(34)35)32-25(36)22-8-1-15-11-20(7-9-21(15)33-22)37-23-10-2-16(13-31-23)26(28,29)30/h1-11,13,18H,12,14H2,(H,32,36).
What are the key properties of N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide has a molecular weight of 510.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is sourced from PubChem (CID 118273326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).