1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one

C26H24ClFN2O2 — CID 58096189

IUPAC1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(c4ncccc4Cl)C3)c2)c(F)c1
InChIInChI=1S/C26H24ClFN2O2/c1-15(2)9-24(31)19-12-17(20-7-6-16(3)10-22(20)28)11-18(13-19)23-14-25(32-30-23)26-21(27)5-4-8-29-26/h4-8,10-13,15,25H,9,14H2,1-3H3
InChIKeyUQBIBZRQIFOECN-UHFFFAOYSA-N
MW450.94 g/mol
LogP6.94
Rot. Bonds6

About 1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one

1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one (PubChem CID 58096189) has the molecular formula C26H24ClFN2O2 and a molecular weight of 450.94 g/mol. Its IUPAC name is 1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one
PubChem CID58096189
Molecular FormulaC26H24ClFN2O2
Molecular Weight450.94 g/mol
Exact Mass450.15
IUPAC Name1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(c4ncccc4Cl)C3)c2)c(F)c1
InChIInChI=1S/C26H24ClFN2O2/c1-15(2)9-24(31)19-12-17(20-7-6-16(3)10-22(20)28)11-18(13-19)23-14-25(32-30-23)26-21(27)5-4-8-29-26/h4-8,10-13,15,25H,9,14H2,1-3H3
InChIKeyUQBIBZRQIFOECN-UHFFFAOYSA-N
XLogP6.94
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.94
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-Chloro-2-pyridinyl)methoxy]-1-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
CID 71731948
4-[(5-Chloro-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one
CID 71730921
US10323029, Generic formula 52612 IB
CID 121264368
(5-Chloropyridin-2-yl)(3-(4''-fluoro-2''-(1-hydroxyethyl)-3-(hydroxymethyl)biphenyl-4-yl)pyrrolidin-1-yl)methanone
CID 156815389
[4-[1-(3-Chloropyridine-2-carbonyl)pyrrolidin-3-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone
CID 156815708
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-propanoyl-N-(pyridin-2-ylmethyl)benzamide
CID 25217361
3-(2-fluoro-4-methylphenyl)-N-propan-2-yl-5-[5-[3-(trifluoromethyl)pyridin-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]benzamide
CID 42632647
N-(cyclopropylmethyl)-3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-pyridin-2-yl-4H-1,2-oxazol-3-yl)benzamide
CID 42632731
3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide
CID 42632732
3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide
CID 42632733
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
3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide
CID 42632747

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one (CID 58096189) is 1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one is Cc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(c4ncccc4Cl)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one?
The InChIKey is UQBIBZRQIFOECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O2/c1-15(2)9-24(31)19-12-17(20-7-6-16(3)10-22(20)28)11-18(13-19)23-14-25(32-30-23)26-21(27)5-4-8-29-26/h4-8,10-13,15,25H,9,14H2,1-3H3.
What are the key properties of 1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one?
1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one has a molecular weight of 450.94 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 58096189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).