N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide

C21H13F7N2O — CID 71502347

IUPACN-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H13F7N2O/c22-16-11-13(8-9-14(16)20(23,24)25)17(30-19(31)12-5-2-1-3-6-12)18-15(21(26,27)28)7-4-10-29-18/h1-11,17H,(H,30,31)/t17-/m0/s1
InChIKeyFLZVLAPGXOLSCM-KRWDZBQOSA-N
MW442.33 g/mol
LogP5.78
Rot. Bonds4

About N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide

N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (PubChem CID 71502347) has the molecular formula C21H13F7N2O and a molecular weight of 442.33 g/mol. Its IUPAC name is N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.

Molecular Properties

Compound NameN-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
PubChem CID71502347
Molecular FormulaC21H13F7N2O
Molecular Weight442.33 g/mol
Exact Mass442.09
IUPAC NameN-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H13F7N2O/c22-16-11-13(8-9-14(16)20(23,24)25)17(30-19(31)12-5-2-1-3-6-12)18-15(21(26,27)28)7-4-10-29-18/h1-11,17H,(H,30,31)/t17-/m0/s1
InChIKeyFLZVLAPGXOLSCM-KRWDZBQOSA-N
XLogP5.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The IUPAC name of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (CID 71502347) is N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.
What is the SMILES notation for N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The canonical SMILES for N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is O=C(N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F)c1ccccc1.
What is the InChIKey of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The InChIKey is FLZVLAPGXOLSCM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H13F7N2O/c22-16-11-13(8-9-14(16)20(23,24)25)17(30-19(31)12-5-2-1-3-6-12)18-15(21(26,27)28)7-4-10-29-18/h1-11,17H,(H,30,31)/t17-/m0/s1.
What are the key properties of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide has a molecular weight of 442.33 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is sourced from PubChem (CID 71502347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).