3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

C28H24F3N5O2 — CID 42601304

IUPAC3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)n(CC2CC(c3cccnc3)=NO2)n1
InChIInChI=1S/C28H24F3N5O2/c1-18-6-2-3-10-23(18)25-14-26(27(37)33-15-19-7-4-9-21(12-19)28(29,30)31)36(34-25)17-22-13-24(35-38-22)20-8-5-11-32-16-20/h2-12,14,16,22H,13,15,17H2,1H3,(H,33,37)
InChIKeyDENXBTCWCKTMET-UHFFFAOYSA-N
MW519.53 g/mol
LogP5.40
Rot. Bonds7

About 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 42601304) has the molecular formula C28H24F3N5O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID42601304
Molecular FormulaC28H24F3N5O2
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)n(CC2CC(c3cccnc3)=NO2)n1
InChIInChI=1S/C28H24F3N5O2/c1-18-6-2-3-10-23(18)25-14-26(27(37)33-15-19-7-4-9-21(12-19)28(29,30)31)36(34-25)17-22-13-24(35-38-22)20-8-5-11-32-16-20/h2-12,14,16,22H,13,15,17H2,1H3,(H,33,37)
InChIKeyDENXBTCWCKTMET-UHFFFAOYSA-N
XLogP5.40
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (CID 42601304) is 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is Cc1ccccc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)n(CC2CC(c3cccnc3)=NO2)n1.
What is the InChIKey of 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is DENXBTCWCKTMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c1-18-6-2-3-10-23(18)25-14-26(27(37)33-15-19-7-4-9-21(12-19)28(29,30)31)36(34-25)17-22-13-24(35-38-22)20-8-5-11-32-16-20/h2-12,14,16,22H,13,15,17H2,1H3,(H,33,37).
What are the key properties of 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 519.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 42601304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).