N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C24H15F6N3O — CID 89310807

IUPACN-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2ncccc2c1
InChIInChI=1S/C24H15F6N3O/c25-23(26,27)17-8-5-14(6-9-17)20(21-18(24(28,29)30)4-2-12-32-21)33-22(34)16-7-10-19-15(13-16)3-1-11-31-19/h1-13,20H,(H,33,34)/t20-/m0/s1
InChIKeyYFZXYTFTALQISR-FQEVSTJZSA-N
MW475.39 g/mol
LogP6.19
Rot. Bonds4

About N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 89310807) has the molecular formula C24H15F6N3O and a molecular weight of 475.39 g/mol. Its IUPAC name is N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID89310807
Molecular FormulaC24H15F6N3O
Molecular Weight475.39 g/mol
Exact Mass475.11
IUPAC NameN-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2ncccc2c1
InChIInChI=1S/C24H15F6N3O/c25-23(26,27)17-8-5-14(6-9-17)20(21-18(24(28,29)30)4-2-12-32-21)33-22(34)16-7-10-19-15(13-16)3-1-11-31-19/h1-13,20H,(H,33,34)/t20-/m0/s1
InChIKeyYFZXYTFTALQISR-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)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 89310807) is N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2ncccc2c1.
What is the InChIKey of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is YFZXYTFTALQISR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H15F6N3O/c25-23(26,27)17-8-5-14(6-9-17)20(21-18(24(28,29)30)4-2-12-32-21)33-22(34)16-7-10-19-15(13-16)3-1-11-31-19/h1-13,20H,(H,33,34)/t20-/m0/s1.
What are the key properties of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-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)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 89310807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).