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

C21H17F4N3O — CID 90124742

IUPACN-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2C(F)(F)F)ccn1
InChIInChI=1S/C21H17F4N3O/c1-13-11-16(8-10-26-13)20(29)28-18(15-6-4-14(12-22)5-7-15)19-17(21(23,24)25)3-2-9-27-19/h2-11,18H,12H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyXGPKUZNMFNJCJV-SFHVURJKSA-N
MW403.38 g/mol
LogP4.79
Rot. Bonds5

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

N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide (PubChem CID 90124742) has the molecular formula C21H17F4N3O and a molecular weight of 403.38 g/mol. Its IUPAC name is N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide
PubChem CID90124742
Molecular FormulaC21H17F4N3O
Molecular Weight403.38 g/mol
Exact Mass403.13
IUPAC NameN-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2C(F)(F)F)ccn1
InChIInChI=1S/C21H17F4N3O/c1-13-11-16(8-10-26-13)20(29)28-18(15-6-4-14(12-22)5-7-15)19-17(21(23,24)25)3-2-9-27-19/h2-11,18H,12H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyXGPKUZNMFNJCJV-SFHVURJKSA-N
XLogP4.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpyridine-4-carboxamide
CID 71144025
6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
CID 90124817
N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-4-carboxamide
CID 89310572
N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 90124726
4-methyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 123503906
N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 90227623
1-(2-chlorophenyl)-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 90350434
4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 90227562
3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 89310513
N-[(S)-(4-fluorophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
CID 71144663
N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 90124743
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide
CID 90124825

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide (CID 90124742) is N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide is Cc1cc(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2C(F)(F)F)ccn1.
What is the InChIKey of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide?
The InChIKey is XGPKUZNMFNJCJV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17F4N3O/c1-13-11-16(8-10-26-13)20(29)28-18(15-6-4-14(12-22)5-7-15)19-17(21(23,24)25)3-2-9-27-19/h2-11,18H,12H2,1H3,(H,28,29)/t18-/m0/s1.
What are the key properties of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide?
N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide has a molecular weight of 403.38 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 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]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 90124742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).