N-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide

C26H21ClFN3O2 — CID 88989946

IUPACN-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(Cl)nc3)cc(-c3ncc(C4CC4)o3)c2)c(F)c1
InChIInChI=1S/C26H21ClFN3O2/c1-15-2-6-21(22(28)8-15)18-9-19(25(32)30-13-16-3-7-24(27)29-12-16)11-20(10-18)26-31-14-23(33-26)17-4-5-17/h2-3,6-12,14,17H,4-5,13H2,1H3,(H,30,32)
InChIKeyQIXKJPXDQSBNBR-UHFFFAOYSA-N
MW461.92 g/mol
LogP6.31
Rot. Bonds6

About N-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide

N-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide (PubChem CID 88989946) has the molecular formula C26H21ClFN3O2 and a molecular weight of 461.92 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide
PubChem CID88989946
Molecular FormulaC26H21ClFN3O2
Molecular Weight461.92 g/mol
Exact Mass461.13
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(Cl)nc3)cc(-c3ncc(C4CC4)o3)c2)c(F)c1
InChIInChI=1S/C26H21ClFN3O2/c1-15-2-6-21(22(28)8-15)18-9-19(25(32)30-13-16-3-7-24(27)29-12-16)11-20(10-18)26-31-14-23(33-26)17-4-5-17/h2-3,6-12,14,17H,4-5,13H2,1H3,(H,30,32)
InChIKeyQIXKJPXDQSBNBR-UHFFFAOYSA-N
XLogP6.31
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.92
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide (CID 88989946) is N-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(Cl)nc3)cc(-c3ncc(C4CC4)o3)c2)c(F)c1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide?
The InChIKey is QIXKJPXDQSBNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O2/c1-15-2-6-21(22(28)8-15)18-9-19(25(32)30-13-16-3-7-24(27)29-12-16)11-20(10-18)26-31-14-23(33-26)17-4-5-17/h2-3,6-12,14,17H,4-5,13H2,1H3,(H,30,32).
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide?
N-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide has a molecular weight of 461.92 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(2-fluoro-4-methylphenyl)benzamide is sourced from PubChem (CID 88989946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).