N-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide

C26H17F3N4O — CID 71144244

IUPACN-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
SMILESO=C(N[C@@H](c1cnc2ccccc2c1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIInChI=1S/C26H17F3N4O/c27-26(28,29)20-7-4-12-31-24(20)23(19-13-17-5-1-2-8-21(17)32-15-19)33-25(34)18-10-9-16-6-3-11-30-22(16)14-18/h1-15,23H,(H,33,34)/t23-/m0/s1
InChIKeyOQMUUPUIIMBEPA-QHCPKHFHSA-N
MW458.44 g/mol
LogP5.72
Rot. Bonds4

About N-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide

N-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide (PubChem CID 71144244) has the molecular formula C26H17F3N4O and a molecular weight of 458.44 g/mol. Its IUPAC name is N-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
PubChem CID71144244
Molecular FormulaC26H17F3N4O
Molecular Weight458.44 g/mol
Exact Mass458.14
IUPAC NameN-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
SMILESO=C(N[C@@H](c1cnc2ccccc2c1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIInChI=1S/C26H17F3N4O/c27-26(28,29)20-7-4-12-31-24(20)23(19-13-17-5-1-2-8-21(17)32-15-19)33-25(34)18-10-9-16-6-3-11-30-22(16)14-18/h1-15,23H,(H,33,34)/t23-/m0/s1
InChIKeyOQMUUPUIIMBEPA-QHCPKHFHSA-N
XLogP5.72
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The IUPAC name of N-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide (CID 71144244) is N-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide.
What is the SMILES notation for N-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The canonical SMILES for N-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide is O=C(N[C@@H](c1cnc2ccccc2c1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1.
What is the InChIKey of N-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The InChIKey is OQMUUPUIIMBEPA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H17F3N4O/c27-26(28,29)20-7-4-12-31-24(20)23(19-13-17-5-1-2-8-21(17)32-15-19)33-25(34)18-10-9-16-6-3-11-30-22(16)14-18/h1-15,23H,(H,33,34)/t23-/m0/s1.
What are the key properties of N-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
N-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-quinolin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide is sourced from PubChem (CID 71144244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).