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

C24H15F6N3O — CID 71502460

IUPACN-[(S)-[3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
SMILESO=C(N[C@@H](c1cccc(C(F)(F)F)c1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIInChI=1S/C24H15F6N3O/c25-23(26,27)17-6-1-4-15(12-17)20(21-18(24(28,29)30)7-3-11-32-21)33-22(34)16-9-8-14-5-2-10-31-19(14)13-16/h1-13,20H,(H,33,34)/t20-/m0/s1
InChIKeyYNRFVYBOUKLFOD-FQEVSTJZSA-N
MW475.39 g/mol
LogP6.19
Rot. Bonds4

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

N-[(S)-[3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide (PubChem CID 71502460) has the molecular formula C24H15F6N3O and a molecular weight of 475.39 g/mol. Its IUPAC name is N-[(S)-[3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-[3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
PubChem CID71502460
Molecular FormulaC24H15F6N3O
Molecular Weight475.39 g/mol
Exact Mass475.11
IUPAC NameN-[(S)-[3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
SMILESO=C(N[C@@H](c1cccc(C(F)(F)F)c1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIInChI=1S/C24H15F6N3O/c25-23(26,27)17-6-1-4-15(12-17)20(21-18(24(28,29)30)7-3-11-32-21)33-22(34)16-9-8-14-5-2-10-31-19(14)13-16/h1-13,20H,(H,33,34)/t20-/m0/s1
InChIKeyYNRFVYBOUKLFOD-FQEVSTJZSA-N
XLogP6.19
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The IUPAC name of N-[(S)-[3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide (CID 71502460) is N-[(S)-[3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide.
What is the SMILES notation for N-[(S)-[3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The canonical SMILES for N-[(S)-[3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide is O=C(N[C@@H](c1cccc(C(F)(F)F)c1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1.
What is the InChIKey of N-[(S)-[3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The InChIKey is YNRFVYBOUKLFOD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H15F6N3O/c25-23(26,27)17-6-1-4-15(12-17)20(21-18(24(28,29)30)7-3-11-32-21)33-22(34)16-9-8-14-5-2-10-31-19(14)13-16/h1-13,20H,(H,33,34)/t20-/m0/s1.
What are the key properties of N-[(S)-[3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
N-[(S)-[3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide has a molecular weight of 475.39 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide is sourced from PubChem (CID 71502460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).