N-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide

C24H15F6N3O2 — CID 89310581

IUPACN-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
SMILESO=C(N[C@@H](c1ccc(OC(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIInChI=1S/C24H15F6N3O2/c25-23(26,27)18-4-2-12-32-21(18)20(15-7-9-17(10-8-15)35-24(28,29)30)33-22(34)16-6-5-14-3-1-11-31-19(14)13-16/h1-13,20H,(H,33,34)/t20-/m0/s1
InChIKeyGUFSIJWZLKYPQW-FQEVSTJZSA-N
MW491.39 g/mol
LogP6.07
Rot. Bonds5

About N-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide

N-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide (PubChem CID 89310581) has the molecular formula C24H15F6N3O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is N-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
PubChem CID89310581
Molecular FormulaC24H15F6N3O2
Molecular Weight491.39 g/mol
Exact Mass491.11
IUPAC NameN-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
SMILESO=C(N[C@@H](c1ccc(OC(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIInChI=1S/C24H15F6N3O2/c25-23(26,27)18-4-2-12-32-21(18)20(15-7-9-17(10-8-15)35-24(28,29)30)33-22(34)16-6-5-14-3-1-11-31-19(14)13-16/h1-13,20H,(H,33,34)/t20-/m0/s1
InChIKeyGUFSIJWZLKYPQW-FQEVSTJZSA-N
XLogP6.07
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The IUPAC name of N-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide (CID 89310581) is N-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide.
What is the SMILES notation for N-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The canonical SMILES for N-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide is O=C(N[C@@H](c1ccc(OC(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1.
What is the InChIKey of N-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The InChIKey is GUFSIJWZLKYPQW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H15F6N3O2/c25-23(26,27)18-4-2-12-32-21(18)20(15-7-9-17(10-8-15)35-24(28,29)30)33-22(34)16-6-5-14-3-1-11-31-19(14)13-16/h1-13,20H,(H,33,34)/t20-/m0/s1.
What are the key properties of N-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
N-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide has a molecular weight of 491.39 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide is sourced from PubChem (CID 89310581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).