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

C23H16F3N3O — CID 71144058

IUPACN-[(S)-phenyl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIInChI=1S/C23H16F3N3O/c24-23(25,26)18-9-5-13-28-21(18)20(16-6-2-1-3-7-16)29-22(30)17-11-10-15-8-4-12-27-19(15)14-17/h1-14,20H,(H,29,30)/t20-/m0/s1
InChIKeySJTMLURACBBWQI-FQEVSTJZSA-N
MW407.40 g/mol
LogP5.17
Rot. Bonds4

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

N-[(S)-phenyl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide (PubChem CID 71144058) has the molecular formula C23H16F3N3O and a molecular weight of 407.40 g/mol. Its IUPAC name is N-[(S)-phenyl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-phenyl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
PubChem CID71144058
Molecular FormulaC23H16F3N3O
Molecular Weight407.40 g/mol
Exact Mass407.12
IUPAC NameN-[(S)-phenyl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIInChI=1S/C23H16F3N3O/c24-23(25,26)18-9-5-13-28-21(18)20(16-6-2-1-3-7-16)29-22(30)17-11-10-15-8-4-12-27-19(15)14-17/h1-14,20H,(H,29,30)/t20-/m0/s1
InChIKeySJTMLURACBBWQI-FQEVSTJZSA-N
XLogP5.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.40
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-phenyl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The IUPAC name of N-[(S)-phenyl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide (CID 71144058) is N-[(S)-phenyl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide.
What is the SMILES notation for N-[(S)-phenyl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The canonical SMILES for N-[(S)-phenyl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide is O=C(N[C@@H](c1ccccc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1.
What is the InChIKey of N-[(S)-phenyl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The InChIKey is SJTMLURACBBWQI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H16F3N3O/c24-23(25,26)18-9-5-13-28-21(18)20(16-6-2-1-3-7-16)29-22(30)17-11-10-15-8-4-12-27-19(15)14-17/h1-14,20H,(H,29,30)/t20-/m0/s1.
What are the key properties of N-[(S)-phenyl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
N-[(S)-phenyl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide has a molecular weight of 407.40 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-phenyl-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide is sourced from PubChem (CID 71144058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).