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

C17H19F6NO3 — CID 91736298

IUPACpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H19F6NO3/c1-2-6-27-15(26)5-3-4-14(25)24-10-11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h7-9H,2-6,10H2,1H3,(H,24,25)
InChIKeyCTHYLPKCJVEDIB-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.46
Rot. Bonds8

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

propyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (PubChem CID 91736298) has the molecular formula C17H19F6NO3 and a molecular weight of 399.33 g/mol. Its IUPAC name is propyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Namepropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
PubChem CID91736298
Molecular FormulaC17H19F6NO3
Molecular Weight399.33 g/mol
Exact Mass399.13
IUPAC Namepropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H19F6NO3/c1-2-6-27-15(26)5-3-4-14(25)24-10-11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h7-9H,2-6,10H2,1H3,(H,24,25)
InChIKeyCTHYLPKCJVEDIB-UHFFFAOYSA-N
XLogP4.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.46
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 propyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The IUPAC name of propyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (CID 91736298) is propyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.
What is the SMILES notation for propyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The canonical SMILES for propyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is CCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of propyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The InChIKey is CTHYLPKCJVEDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6NO3/c1-2-6-27-15(26)5-3-4-14(25)24-10-11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h7-9H,2-6,10H2,1H3,(H,24,25).
What are the key properties of propyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
propyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate has a molecular weight of 399.33 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 91736298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).