2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide

C21H18F3N5O2 — CID 46885762

IUPAC2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)C1COC(c2ccccc2)=N1
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)16-8-6-14(7-9-16)11-29-12-17(27-28-29)10-25-19(30)18-13-31-20(26-18)15-4-2-1-3-5-15/h1-9,12,18H,10-11,13H2,(H,25,30)
InChIKeyRWGWFVGUGLMQMY-UHFFFAOYSA-N
MW429.40 g/mol
LogP2.81
Rot. Bonds6

About 2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide

2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide (PubChem CID 46885762) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
PubChem CID46885762
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)C1COC(c2ccccc2)=N1
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)16-8-6-14(7-9-16)11-29-12-17(27-28-29)10-25-19(30)18-13-31-20(26-18)15-4-2-1-3-5-15/h1-9,12,18H,10-11,13H2,(H,25,30)
InChIKeyRWGWFVGUGLMQMY-UHFFFAOYSA-N
XLogP2.81
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885764
2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885765
N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885820
N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885720
N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885763
N-[(1-benzyltriazol-4-yl)methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885719
Benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate
CID 122193647
(9S,10R)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one
CID 101962002
(4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 54649805
(4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 54649806
(7R)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 54649807
(7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 54649808

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide (CID 46885762) is 2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide is O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)C1COC(c2ccccc2)=N1.
What is the InChIKey of 2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The InChIKey is RWGWFVGUGLMQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c22-21(23,24)16-8-6-14(7-9-16)11-29-12-17(27-28-29)10-25-19(30)18-13-31-20(26-18)15-4-2-1-3-5-15/h1-9,12,18H,10-11,13H2,(H,25,30).
What are the key properties of 2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide has a molecular weight of 429.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46885762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).