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

C20H13F6N3O — CID 89310614

IUPACN-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1cccnc1
InChIInChI=1S/C20H13F6N3O/c21-19(22,23)14-7-5-12(6-8-14)16(29-18(30)13-3-1-9-27-11-13)17-15(20(24,25)26)4-2-10-28-17/h1-11,16H,(H,29,30)/t16-/m0/s1
InChIKeyWLKWHWYYNAVVEH-INIZCTEOSA-N
MW425.33 g/mol
LogP5.03
Rot. Bonds4

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

N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide (PubChem CID 89310614) has the molecular formula C20H13F6N3O and a molecular weight of 425.33 g/mol. Its IUPAC name is N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
PubChem CID89310614
Molecular FormulaC20H13F6N3O
Molecular Weight425.33 g/mol
Exact Mass425.10
IUPAC NameN-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1cccnc1
InChIInChI=1S/C20H13F6N3O/c21-19(22,23)14-7-5-12(6-8-14)16(29-18(30)13-3-1-9-27-11-13)17-15(20(24,25)26)4-2-10-28-17/h1-11,16H,(H,29,30)/t16-/m0/s1
InChIKeyWLKWHWYYNAVVEH-INIZCTEOSA-N
XLogP5.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 55.03
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]pyridine-3-carboxamide?
The IUPAC name of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide (CID 89310614) is N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide is O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1cccnc1.
What is the InChIKey of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
The InChIKey is WLKWHWYYNAVVEH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H13F6N3O/c21-19(22,23)14-7-5-12(6-8-14)16(29-18(30)13-3-1-9-27-11-13)17-15(20(24,25)26)4-2-10-28-17/h1-11,16H,(H,29,30)/t16-/m0/s1.
What are the key properties of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide has a molecular weight of 425.33 g/mol, XLogP of 5.03, 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]pyridine-3-carboxamide is sourced from PubChem (CID 89310614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).