N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide

C20H15F4N3O2 — CID 90124726

IUPACN-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide
SMILESO=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F)c1cccc(=O)[nH]1
InChIInChI=1S/C20H15F4N3O2/c21-11-12-6-8-13(9-7-12)17(18-14(20(22,23)24)3-2-10-25-18)27-19(29)15-4-1-5-16(28)26-15/h1-10,17H,11H2,(H,26,28)(H,27,29)/t17-/m0/s1
InChIKeyLKMGRWUZZFPCNT-KRWDZBQOSA-N
MW405.35 g/mol
LogP3.78
Rot. Bonds5

About N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide

N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide (PubChem CID 90124726) has the molecular formula C20H15F4N3O2 and a molecular weight of 405.35 g/mol. Its IUPAC name is N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide
PubChem CID90124726
Molecular FormulaC20H15F4N3O2
Molecular Weight405.35 g/mol
Exact Mass405.11
IUPAC NameN-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide
SMILESO=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F)c1cccc(=O)[nH]1
InChIInChI=1S/C20H15F4N3O2/c21-11-12-6-8-13(9-7-12)17(18-14(20(22,23)24)3-2-10-25-18)27-19(29)15-4-1-5-16(28)26-15/h1-10,17H,11H2,(H,26,28)(H,27,29)/t17-/m0/s1
InChIKeyLKMGRWUZZFPCNT-KRWDZBQOSA-N
XLogP3.78
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide?
The IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide (CID 90124726) is N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide.
What is the SMILES notation for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide?
The canonical SMILES for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide is O=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F)c1cccc(=O)[nH]1.
What is the InChIKey of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide?
The InChIKey is LKMGRWUZZFPCNT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H15F4N3O2/c21-11-12-6-8-13(9-7-12)17(18-14(20(22,23)24)3-2-10-25-18)27-19(29)15-4-1-5-16(28)26-15/h1-10,17H,11H2,(H,26,28)(H,27,29)/t17-/m0/s1.
What are the key properties of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide?
N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide has a molecular weight of 405.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide is sourced from PubChem (CID 90124726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).