3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C26H22F4N2O2 — CID 93307573

IUPAC3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCc1ccc(C2=NO[C@H](CN(Cc3cccc(C(F)(F)F)c3)C(=O)c3cccc(F)c3)C2)cc1
InChIInChI=1S/C26H22F4N2O2/c1-17-8-10-19(11-9-17)24-14-23(34-31-24)16-32(25(33)20-5-3-7-22(27)13-20)15-18-4-2-6-21(12-18)26(28,29)30/h2-13,23H,14-16H2,1H3/t23-/m0/s1
InChIKeyYZCNYQMNMQOXES-QHCPKHFHSA-N
MW470.47 g/mol
LogP5.99
Rot. Bonds6

About 3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 93307573) has the molecular formula C26H22F4N2O2 and a molecular weight of 470.47 g/mol. Its IUPAC name is 3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID93307573
Molecular FormulaC26H22F4N2O2
Molecular Weight470.47 g/mol
Exact Mass470.16
IUPAC Name3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCc1ccc(C2=NO[C@H](CN(Cc3cccc(C(F)(F)F)c3)C(=O)c3cccc(F)c3)C2)cc1
InChIInChI=1S/C26H22F4N2O2/c1-17-8-10-19(11-9-17)24-14-23(34-31-24)16-32(25(33)20-5-3-7-22(27)13-20)15-18-4-2-6-21(12-18)26(28,29)30/h2-13,23H,14-16H2,1H3/t23-/m0/s1
InChIKeyYZCNYQMNMQOXES-QHCPKHFHSA-N
XLogP5.99
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 23640771
3-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681867
Phenyl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone
CID 134788212
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681853
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 23640775
3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 23640776
(4-Methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134791614
[4-(Trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134793533
(2-Methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134800960
(2-Fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134803947
N-benzyl-3-(4-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6619660
3-(3-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681856

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 93307573) is 3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is Cc1ccc(C2=NO[C@H](CN(Cc3cccc(C(F)(F)F)c3)C(=O)c3cccc(F)c3)C2)cc1.
What is the InChIKey of 3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is YZCNYQMNMQOXES-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22F4N2O2/c1-17-8-10-19(11-9-17)24-14-23(34-31-24)16-32(25(33)20-5-3-7-22(27)13-20)15-18-4-2-6-21(12-18)26(28,29)30/h2-13,23H,14-16H2,1H3/t23-/m0/s1.
What are the key properties of 3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 470.47 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 93307573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).