N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide

C22H20ClFN2O3 — CID 148548014

IUPACN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide
SMILESCc1cnc(F)cc1-c1ccc(C(=O)N(CO)C(CO)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H20ClFN2O3/c1-14-11-25-21(24)10-19(14)15-5-7-16(8-6-15)22(29)26(13-28)20(12-27)17-3-2-4-18(23)9-17/h2-11,20,27-28H,12-13H2,1H3
InChIKeyMGMSHRVIJNHJKE-UHFFFAOYSA-N
MW414.86 g/mol
LogP3.98
Rot. Bonds6

About N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide (PubChem CID 148548014) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide
PubChem CID148548014
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide
SMILESCc1cnc(F)cc1-c1ccc(C(=O)N(CO)C(CO)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H20ClFN2O3/c1-14-11-25-21(24)10-19(14)15-5-7-16(8-6-15)22(29)26(13-28)20(12-27)17-3-2-4-18(23)9-17/h2-11,20,27-28H,12-13H2,1H3
InChIKeyMGMSHRVIJNHJKE-UHFFFAOYSA-N
XLogP3.98
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide?
The IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide (CID 148548014) is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide is Cc1cnc(F)cc1-c1ccc(C(=O)N(CO)C(CO)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide?
The InChIKey is MGMSHRVIJNHJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c1-14-11-25-21(24)10-19(14)15-5-7-16(8-6-15)22(29)26(13-28)20(12-27)17-3-2-4-18(23)9-17/h2-11,20,27-28H,12-13H2,1H3.
What are the key properties of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide?
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide has a molecular weight of 414.86 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)-N-(hydroxymethyl)benzamide is sourced from PubChem (CID 148548014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).