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

C27H22F3N5O2 — CID 24747853

IUPAC3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1
InChIInChI=1S/C27H22F3N5O2/c28-27(29,30)21-10-4-6-18(12-21)15-32-26(36)25-14-23(19-7-2-1-3-8-19)33-35(25)17-22-13-24(34-37-22)20-9-5-11-31-16-20/h1-12,14,16,22H,13,15,17H2,(H,32,36)
InChIKeyTVYVIALYPWVZLA-UHFFFAOYSA-N
MW505.50 g/mol
LogP5.09
Rot. Bonds7

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

3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 24747853) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 3-phenyl-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-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID24747853
Molecular FormulaC27H22F3N5O2
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC Name3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1
InChIInChI=1S/C27H22F3N5O2/c28-27(29,30)21-10-4-6-18(12-21)15-32-26(36)25-14-23(19-7-2-1-3-8-19)33-35(25)17-22-13-24(34-37-22)20-9-5-11-31-16-20/h1-12,14,16,22H,13,15,17H2,(H,32,36)
InChIKeyTVYVIALYPWVZLA-UHFFFAOYSA-N
XLogP5.09
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-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-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (CID 24747853) is 3-phenyl-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-phenyl-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-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1.
What is the InChIKey of 3-phenyl-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 TVYVIALYPWVZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c28-27(29,30)21-10-4-6-18(12-21)15-32-26(36)25-14-23(19-7-2-1-3-8-19)33-35(25)17-22-13-24(34-37-22)20-9-5-11-31-16-20/h1-12,14,16,22H,13,15,17H2,(H,32,36).
What are the key properties of 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
3-phenyl-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 505.50 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-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 24747853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).