3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide

C29H24F2N4O2 — CID 42632912

IUPAC3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C29H24F2N4O2/c1-17-6-8-23(24(31)11-17)19-12-20(27-15-28(37-35-27)26-5-3-4-10-32-26)14-21(13-19)29(36)34-18(2)25-9-7-22(30)16-33-25/h3-14,16,18,28H,15H2,1-2H3,(H,34,36)/t18-,28?/m1/s1
InChIKeyXHWILBIGPRTEDN-KUFXBUICSA-N
MW498.53 g/mol
LogP6.09
Rot. Bonds6

About 3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide

3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide (PubChem CID 42632912) has the molecular formula C29H24F2N4O2 and a molecular weight of 498.53 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
PubChem CID42632912
Molecular FormulaC29H24F2N4O2
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C29H24F2N4O2/c1-17-6-8-23(24(31)11-17)19-12-20(27-15-28(37-35-27)26-5-3-4-10-32-26)14-21(13-19)29(36)34-18(2)25-9-7-22(30)16-33-25/h3-14,16,18,28H,15H2,1-2H3,(H,34,36)/t18-,28?/m1/s1
InChIKeyXHWILBIGPRTEDN-KUFXBUICSA-N
XLogP6.09
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide (CID 42632912) is 3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
The InChIKey is XHWILBIGPRTEDN-KUFXBUICSA-N. The full InChI is InChI=1S/C29H24F2N4O2/c1-17-6-8-23(24(31)11-17)19-12-20(27-15-28(37-35-27)26-5-3-4-10-32-26)14-21(13-19)29(36)34-18(2)25-9-7-22(30)16-33-25/h3-14,16,18,28H,15H2,1-2H3,(H,34,36)/t18-,28?/m1/s1.
What are the key properties of 3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide has a molecular weight of 498.53 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylphenyl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 42632912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).