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

C18H21F6NO3 — CID 91736299

IUPAC2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCC(C)COC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H21F6NO3/c1-11(2)10-28-16(27)5-3-4-15(26)25-9-12-6-13(17(19,20)21)8-14(7-12)18(22,23)24/h6-8,11H,3-5,9-10H2,1-2H3,(H,25,26)
InChIKeyOGYPGGLCWDVDBX-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.71
Rot. Bonds8

About 2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate

2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (PubChem CID 91736299) has the molecular formula C18H21F6NO3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Name2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
PubChem CID91736299
Molecular FormulaC18H21F6NO3
Molecular Weight413.36 g/mol
Exact Mass413.14
IUPAC Name2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCC(C)COC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H21F6NO3/c1-11(2)10-28-16(27)5-3-4-15(26)25-9-12-6-13(17(19,20)21)8-14(7-12)18(22,23)24/h6-8,11H,3-5,9-10H2,1-2H3,(H,25,26)
InChIKeyOGYPGGLCWDVDBX-UHFFFAOYSA-N
XLogP4.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.71
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-Fluorophenyl)methyl]-2-(oxan-4-YL)acetamide
CID 91918186
N-[(3-Fluorophenyl)methyl]-2-(oxan-4-YL)acetamide
CID 91918187
N-[(2,4-Difluorophenyl)methyl]-2-(oxan-4-YL)acetamide
CID 91918188
N-(2-fluorobenzyl)-2-tetrahydro-2H-pyran-4-ylpropanamide
CID 91918214
N-[(3-Fluorophenyl)methyl]-2-(oxan-4-YL)propanamide
CID 91918215
"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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The IUPAC name of 2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (CID 91736299) is 2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.
What is the SMILES notation for 2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The canonical SMILES for 2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is CC(C)COC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The InChIKey is OGYPGGLCWDVDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6NO3/c1-11(2)10-28-16(27)5-3-4-15(26)25-9-12-6-13(17(19,20)21)8-14(7-12)18(22,23)24/h6-8,11H,3-5,9-10H2,1-2H3,(H,25,26).
What are the key properties of 2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate has a molecular weight of 413.36 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 91736299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).