3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide

C25H23ClFN3O2 — CID 42632745

IUPAC3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC(c4ccc(Cl)cn4)C3)c2)c(F)c1
InChIInChI=1S/C25H23ClFN3O2/c1-14(2)29-25(31)18-10-16(20-6-4-15(3)8-21(20)27)9-17(11-18)23-12-24(32-30-23)22-7-5-19(26)13-28-22/h4-11,13-14,24H,12H2,1-3H3,(H,29,31)
InChIKeyYAUPPIRKYJRKNZ-UHFFFAOYSA-N
MW451.93 g/mol
LogP5.85
Rot. Bonds5

About 3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide

3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide (PubChem CID 42632745) has the molecular formula C25H23ClFN3O2 and a molecular weight of 451.93 g/mol. Its IUPAC name is 3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide
PubChem CID42632745
Molecular FormulaC25H23ClFN3O2
Molecular Weight451.93 g/mol
Exact Mass451.15
IUPAC Name3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC(c4ccc(Cl)cn4)C3)c2)c(F)c1
InChIInChI=1S/C25H23ClFN3O2/c1-14(2)29-25(31)18-10-16(20-6-4-15(3)8-21(20)27)9-17(11-18)23-12-24(32-30-23)22-7-5-19(26)13-28-22/h4-11,13-14,24H,12H2,1-3H3,(H,29,31)
InChIKeyYAUPPIRKYJRKNZ-UHFFFAOYSA-N
XLogP5.85
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide (CID 42632745) is 3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide is Cc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC(c4ccc(Cl)cn4)C3)c2)c(F)c1.
What is the InChIKey of 3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide?
The InChIKey is YAUPPIRKYJRKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O2/c1-14(2)29-25(31)18-10-16(20-6-4-15(3)8-21(20)27)9-17(11-18)23-12-24(32-30-23)22-7-5-19(26)13-28-22/h4-11,13-14,24H,12H2,1-3H3,(H,29,31).
What are the key properties of 3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide?
3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide has a molecular weight of 451.93 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 42632745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).