[2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate

C18H13F6NO3 — CID 87548997

IUPAC[2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate
SMILESO=C(COC(=O)C(F)(F)F)NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F6NO3/c19-17(20,21)14-7-5-13(6-8-14)12-3-1-11(2-4-12)9-25-15(26)10-28-16(27)18(22,23)24/h1-8H,9-10H2,(H,25,26)
InChIKeyKLYPXGFSIFOFME-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.09
Rot. Bonds5

About [2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate

[2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 87548997) has the molecular formula C18H13F6NO3 and a molecular weight of 405.29 g/mol. Its IUPAC name is [2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate
PubChem CID87548997
Molecular FormulaC18H13F6NO3
Molecular Weight405.29 g/mol
Exact Mass405.08
IUPAC Name[2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate
SMILESO=C(COC(=O)C(F)(F)F)NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F6NO3/c19-17(20,21)14-7-5-13(6-8-14)12-3-1-11(2-4-12)9-25-15(26)10-28-16(27)18(22,23)24/h1-8H,9-10H2,(H,25,26)
InChIKeyKLYPXGFSIFOFME-UHFFFAOYSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55772582
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880466
2-(4-fluorophenoxy)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052645
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate
CID 50929520
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate
CID 50929593
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35650171
N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide
CID 59536949
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
2,2,2-trifluoroethyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 61382588
3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480479
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525993

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate (CID 87548997) is [2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate is O=C(COC(=O)C(F)(F)F)NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is KLYPXGFSIFOFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO3/c19-17(20,21)14-7-5-13(6-8-14)12-3-1-11(2-4-12)9-25-15(26)10-28-16(27)18(22,23)24/h1-8H,9-10H2,(H,25,26).
What are the key properties of [2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate?
[2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 405.29 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87548997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).