methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate

C24H29F4NO5 — CID 175300317

IUPACmethyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate
SMILESCOCOC1(F)CC(C(NC(CC(C)C)C(=O)OC)C(F)(F)F)=C(C=O)C=C1c1ccccc1
InChIInChI=1S/C24H29F4NO5/c1-15(2)10-20(22(31)33-4)29-21(24(26,27)28)18-12-23(25,34-14-32-3)19(11-17(18)13-30)16-8-6-5-7-9-16/h5-9,11,13,15,20-21,29H,10,12,14H2,1-4H3
InChIKeyDIJLLVOOTHVVSQ-UHFFFAOYSA-N
MW487.49 g/mol
LogP4.36
Rot. Bonds11

About methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate

methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate (PubChem CID 175300317) has the molecular formula C24H29F4NO5 and a molecular weight of 487.49 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate
PubChem CID175300317
Molecular FormulaC24H29F4NO5
Molecular Weight487.49 g/mol
Exact Mass487.20
IUPAC Namemethyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate
SMILESCOCOC1(F)CC(C(NC(CC(C)C)C(=O)OC)C(F)(F)F)=C(C=O)C=C1c1ccccc1
InChIInChI=1S/C24H29F4NO5/c1-15(2)10-20(22(31)33-4)29-21(24(26,27)28)18-12-23(25,34-14-32-3)19(11-17(18)13-30)16-8-6-5-7-9-16/h5-9,11,13,15,20-21,29H,10,12,14H2,1-4H3
InChIKeyDIJLLVOOTHVVSQ-UHFFFAOYSA-N
XLogP4.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate with MolForge

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Related Compounds

methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate
CID 166677304
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CID 76540409
methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
CID 156807081
(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
CID 70317414
methyl 4-methyl-2-(propan-2-ylamino)pentanoate
CID 43230583
methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
CID 166677415
methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate
CID 156807206
methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
CID 104898337
methyl (2S)-4-methyl-2-(2-tritylhydrazinyl)pentanoate
CID 142662042
methyl (2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylpentanoate
CID 103954829
methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate (CID 175300317) is methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate is COCOC1(F)CC(C(NC(CC(C)C)C(=O)OC)C(F)(F)F)=C(C=O)C=C1c1ccccc1.
What is the InChIKey of methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate?
The InChIKey is DIJLLVOOTHVVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4NO5/c1-15(2)10-20(22(31)33-4)29-21(24(26,27)28)18-12-23(25,34-14-32-3)19(11-17(18)13-30)16-8-6-5-7-9-16/h5-9,11,13,15,20-21,29H,10,12,14H2,1-4H3.
What are the key properties of methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate?
methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate has a molecular weight of 487.49 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate is sourced from PubChem (CID 175300317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).