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

C28H24F3N5O3 — CID 42601303

IUPAC3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)n(CC2CC(c3cccnc3)=NO2)n1
InChIInChI=1S/C28H24F3N5O3/c1-18-5-2-3-7-23(18)25-14-26(27(37)33-15-19-8-10-21(11-9-19)38-28(29,30)31)36(34-25)17-22-13-24(35-39-22)20-6-4-12-32-16-20/h2-12,14,16,22H,13,15,17H2,1H3,(H,33,37)
InChIKeyDJSVTFYJCLZCPU-UHFFFAOYSA-N
MW535.53 g/mol
LogP5.28
Rot. Bonds8

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

3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 42601303) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[4-(trifluoromethoxy)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-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID42601303
Molecular FormulaC28H24F3N5O3
Molecular Weight535.53 g/mol
Exact Mass535.18
IUPAC Name3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)n(CC2CC(c3cccnc3)=NO2)n1
InChIInChI=1S/C28H24F3N5O3/c1-18-5-2-3-7-23(18)25-14-26(27(37)33-15-19-8-10-21(11-9-19)38-28(29,30)31)36(34-25)17-22-13-24(35-39-22)20-6-4-12-32-16-20/h2-12,14,16,22H,13,15,17H2,1H3,(H,33,37)
InChIKeyDJSVTFYJCLZCPU-UHFFFAOYSA-N
XLogP5.28
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 33311555
N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide
CID 24747815
N-[2-(5-methyl-3-pyridin-3-ylpyrazol-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 121020081
N-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
CID 25102737
5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 46032131
N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
CID 42601285
N-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 46137904
N-[(4-chlorophenyl)methyl]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide
CID 46102829
N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide
CID 37039688
3,5-dimethyl-1-phenyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
CID 46678504
methyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate
CID 175820656
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 4282121

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-[[4-(trifluoromethoxy)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-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide (CID 42601303) is 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[4-(trifluoromethoxy)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-[[4-(trifluoromethoxy)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-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide is Cc1ccccc1-c1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)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-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is DJSVTFYJCLZCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c1-18-5-2-3-7-23(18)25-14-26(27(37)33-15-19-8-10-21(11-9-19)38-28(29,30)31)36(34-25)17-22-13-24(35-39-22)20-6-4-12-32-16-20/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-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide?
3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 535.53 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 42601303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).