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

C21H15F6N3O2 — CID 71502545

IUPAC6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cn1
InChIInChI=1S/C21H15F6N3O2/c1-32-16-9-6-13(11-29-16)19(31)30-17(12-4-7-14(8-5-12)20(22,23)24)18-15(21(25,26)27)3-2-10-28-18/h2-11,17H,1H3,(H,30,31)/t17-/m0/s1
InChIKeyOOCHUFGLVITKLT-KRWDZBQOSA-N
MW455.36 g/mol
LogP5.04
Rot. Bonds5

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

6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide (PubChem CID 71502545) has the molecular formula C21H15F6N3O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
PubChem CID71502545
Molecular FormulaC21H15F6N3O2
Molecular Weight455.36 g/mol
Exact Mass455.11
IUPAC Name6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cn1
InChIInChI=1S/C21H15F6N3O2/c1-32-16-9-6-13(11-29-16)19(31)30-17(12-4-7-14(8-5-12)20(22,23)24)18-15(21(25,26)27)3-2-10-28-18/h2-11,17H,1H3,(H,30,31)/t17-/m0/s1
InChIKeyOOCHUFGLVITKLT-KRWDZBQOSA-N
XLogP5.04
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide (CID 71502545) is 6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide is COc1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cn1.
What is the InChIKey of 6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
The InChIKey is OOCHUFGLVITKLT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H15F6N3O2/c1-32-16-9-6-13(11-29-16)19(31)30-17(12-4-7-14(8-5-12)20(22,23)24)18-15(21(25,26)27)3-2-10-28-18/h2-11,17H,1H3,(H,30,31)/t17-/m0/s1.
What are the key properties of 6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide has a molecular weight of 455.36 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 71502545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).