methyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate

C19H17F9N2O3 — CID 11225628

IUPACmethyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(CC(C)C)(/N=C1\OC(c2ccccc2)=NC1(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H17F9N2O3/c1-10(2)9-15(14(31)32-3,17(20,21)22)30-13-16(18(23,24)25,19(26,27)28)29-12(33-13)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/b30-13-
InChIKeyYCDPPMGLZMDTLO-YNFMAFFXSA-N
MW492.34 g/mol
LogP5.25
Rot. Bonds5

About methyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate

methyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate (PubChem CID 11225628) has the molecular formula C19H17F9N2O3 and a molecular weight of 492.34 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate
PubChem CID11225628
Molecular FormulaC19H17F9N2O3
Molecular Weight492.34 g/mol
Exact Mass492.11
IUPAC Namemethyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(CC(C)C)(/N=C1\OC(c2ccccc2)=NC1(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H17F9N2O3/c1-10(2)9-15(14(31)32-3,17(20,21)22)30-13-16(18(23,24)25,19(26,27)28)29-12(33-13)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/b30-13-
InChIKeyYCDPPMGLZMDTLO-YNFMAFFXSA-N
XLogP5.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.34
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate with MolForge

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Related Compounds

4-Isopropyl-2-phenyl-2-oxazoline-5-one
CID 339098
6-Phenyl-5-oxa-7-azaspiro[2.4]hept-6-en-4-one
CID 504604
4-(Hexafluoroisopropylidene)-2-phenyl-2-oxazolin-5-one
CID 12560295
benzyl (2R)-2-amino-2-(difluoromethyl)-4-methylpentanoate
CID 156775046
(4S)-2-phenyl-4-propan-2-yl-4H-1,3-oxazol-5-one
CID 6992728
4-Benzyl 2-ethyl 3-ethyl-2-methyl-2,4-pyrroledicarboxylate
CID 118810281
2-(4-fluorophenyl)-4-methyl-4H-1,3-oxazol-5-one
CID 46844549
2-(2,4-difluorophenyl)-4-propan-2-yl-4H-1,3-oxazol-5-one
CID 46919167
4-tert-butyl-2-(2,4-difluorophenyl)-4H-1,3-oxazol-5-one
CID 49765726
2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one
CID 53392109
(4R)-4-[(4-fluorophenyl)methyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 57407427
(4S)-4-methyl-2-phenyl-4-[(1R)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-5-one
CID 101537590

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate?
The IUPAC name of methyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate (CID 11225628) is methyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate is COC(=O)C(CC(C)C)(/N=C1\OC(c2ccccc2)=NC1(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate?
The InChIKey is YCDPPMGLZMDTLO-YNFMAFFXSA-N. The full InChI is InChI=1S/C19H17F9N2O3/c1-10(2)9-15(14(31)32-3,17(20,21)22)30-13-16(18(23,24)25,19(26,27)28)29-12(33-13)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/b30-13-.
What are the key properties of methyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate?
methyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate has a molecular weight of 492.34 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2-phenyl-4,4-bis(trifluoromethyl)-1,3-oxazol-5-ylidene]amino]-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 11225628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).