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

C19H23F6NO3 — CID 91737986

IUPACpentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H23F6NO3/c1-2-3-4-8-29-17(28)7-5-6-16(27)26-12-13-9-14(18(20,21)22)11-15(10-13)19(23,24)25/h9-11H,2-8,12H2,1H3,(H,26,27)
InChIKeyDTEJEGDCCCUNTL-UHFFFAOYSA-N
MW427.39 g/mol
LogP5.24
Rot. Bonds10

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

pentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (PubChem CID 91737986) has the molecular formula C19H23F6NO3 and a molecular weight of 427.39 g/mol. Its IUPAC name is pentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Namepentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
PubChem CID91737986
Molecular FormulaC19H23F6NO3
Molecular Weight427.39 g/mol
Exact Mass427.16
IUPAC Namepentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H23F6NO3/c1-2-3-4-8-29-17(28)7-5-6-16(27)26-12-13-9-14(18(20,21)22)11-15(10-13)19(23,24)25/h9-11H,2-8,12H2,1H3,(H,26,27)
InChIKeyDTEJEGDCCCUNTL-UHFFFAOYSA-N
XLogP5.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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 pentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The IUPAC name of pentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (CID 91737986) is pentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.
What is the SMILES notation for pentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The canonical SMILES for pentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is CCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of pentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The InChIKey is DTEJEGDCCCUNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F6NO3/c1-2-3-4-8-29-17(28)7-5-6-16(27)26-12-13-9-14(18(20,21)22)11-15(10-13)19(23,24)25/h9-11H,2-8,12H2,1H3,(H,26,27).
What are the key properties of pentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
pentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate has a molecular weight of 427.39 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 91737986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).