N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide

C22H18F2N4O — CID 90225802

IUPACN-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2cc(C(=O)N[C@@H](c3ccc(CF)cc3)c3ncccc3F)ccc21
InChIInChI=1S/C22H18F2N4O/c1-28-13-26-18-11-16(8-9-19(18)28)22(29)27-20(21-17(24)3-2-10-25-21)15-6-4-14(12-23)5-7-15/h2-11,13,20H,12H2,1H3,(H,27,29)/t20-/m0/s1
InChIKeyHBLGTYGSEUGKCO-FQEVSTJZSA-N
MW392.41 g/mol
LogP4.10
Rot. Bonds5

About N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide

N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 90225802) has the molecular formula C22H18F2N4O and a molecular weight of 392.41 g/mol. Its IUPAC name is N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide
PubChem CID90225802
Molecular FormulaC22H18F2N4O
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC NameN-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2cc(C(=O)N[C@@H](c3ccc(CF)cc3)c3ncccc3F)ccc21
InChIInChI=1S/C22H18F2N4O/c1-28-13-26-18-11-16(8-9-19(18)28)22(29)27-20(21-17(24)3-2-10-25-21)15-6-4-14(12-23)5-7-15/h2-11,13,20H,12H2,1H3,(H,27,29)/t20-/m0/s1
InChIKeyHBLGTYGSEUGKCO-FQEVSTJZSA-N
XLogP4.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide
CID 90124825
N-benzhydryl-1-methylbenzimidazole-5-carboxamide
CID 100775960
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 90124849
N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide
CID 90227617
N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 90124768
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 90227583
N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide
CID 90124742
1-methyl-N-[(2R)-pentan-2-yl]benzimidazole-5-carboxamide
CID 100775917
N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpyridine-4-carboxamide
CID 71144025
N-[2-(4-chlorophenyl)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 110692599
[7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate
CID 90217040
4-chloro-N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71144078

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide (CID 90225802) is N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide is Cn1cnc2cc(C(=O)N[C@@H](c3ccc(CF)cc3)c3ncccc3F)ccc21.
What is the InChIKey of N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is HBLGTYGSEUGKCO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18F2N4O/c1-28-13-26-18-11-16(8-9-19(18)28)22(29)27-20(21-17(24)3-2-10-25-21)15-6-4-14(12-23)5-7-15/h2-11,13,20H,12H2,1H3,(H,27,29)/t20-/m0/s1.
What are the key properties of N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide?
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 392.41 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 90225802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).