ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate

C16H17F6NO3 — CID 91736297

IUPACethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F6NO3/c1-2-26-14(25)5-3-4-13(24)23-9-10-6-11(15(17,18)19)8-12(7-10)16(20,21)22/h6-8H,2-5,9H2,1H3,(H,23,24)
InChIKeyXCZHWFWGIGFURX-UHFFFAOYSA-N
MW385.30 g/mol
LogP4.07
Rot. Bonds7

About ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate

ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (PubChem CID 91736297) has the molecular formula C16H17F6NO3 and a molecular weight of 385.30 g/mol. Its IUPAC name is ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
PubChem CID91736297
Molecular FormulaC16H17F6NO3
Molecular Weight385.30 g/mol
Exact Mass385.11
IUPAC Nameethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F6NO3/c1-2-26-14(25)5-3-4-13(24)23-9-10-6-11(15(17,18)19)8-12(7-10)16(20,21)22/h6-8H,2-5,9H2,1H3,(H,23,24)
InChIKeyXCZHWFWGIGFURX-UHFFFAOYSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 5-(3-{3-[(3,4-difluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)-5-oxopentanoate
CID 16188189
Methyl 5-(4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)-5-oxopentanoate
CID 23723631
N-[(2,5-Difluorophenyl)methyl]-2-(oxan-4-YL)acetamide
CID 91907745
2-Methyl-2-(oxan-4-YL)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
CID 91907769
N-[(2,4-Difluorophenyl)methyl]-2-(oxan-4-YL)acetamide
CID 91918188
"N-(2,4-difluorobenzyl)-2-tetrahydro-2H-pyran-4-ylpropanamide"
CID 91918216
2-(Oxan-4-YL)-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
CID 91918217
N-[(2,5-Difluorophenyl)methyl]-2-(oxan-4-YL)propanamide
CID 91918223
N-[(3,5-difluorophenyl)methyl]-2-(oxan-4-yl)propanamide
CID 110876398
Pentanoic acid, 5-[(phenylmethyl)amino]-, ethyl ester, hydrochloride
CID 3238374
Methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-oxobutanoate
CID 76070771
Methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
CID 76070773

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The IUPAC name of ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (CID 91736297) is ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is CCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The InChIKey is XCZHWFWGIGFURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO3/c1-2-26-14(25)5-3-4-13(24)23-9-10-6-11(15(17,18)19)8-12(7-10)16(20,21)22/h6-8H,2-5,9H2,1H3,(H,23,24).
What are the key properties of ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate has a molecular weight of 385.30 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 91736297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).