tert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate

C26H33F3N2O4 — CID 42637944

IUPACtert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate
SMILESCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H33F3N2O4/c1-25(2,3)35-24(33)30-17-8-11-23(32)31(4)18-16-22(19-9-6-5-7-10-19)34-21-14-12-20(13-15-21)26(27,28)29/h5-7,9-10,12-15,22H,8,11,16-18H2,1-4H3,(H,30,33)
InChIKeySFXPZJUPFGVVPM-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.98
Rot. Bonds10

About tert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate (PubChem CID 42637944) has the molecular formula C26H33F3N2O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is tert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate
PubChem CID42637944
Molecular FormulaC26H33F3N2O4
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Nametert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate
SMILESCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H33F3N2O4/c1-25(2,3)35-24(33)30-17-8-11-23(32)31(4)18-16-22(19-9-6-5-7-10-19)34-21-14-12-20(13-15-21)26(27,28)29/h5-7,9-10,12-15,22H,8,11,16-18H2,1-4H3,(H,30,33)
InChIKeySFXPZJUPFGVVPM-UHFFFAOYSA-N
XLogP5.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate (CID 42637944) is tert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate is CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate?
The InChIKey is SFXPZJUPFGVVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O4/c1-25(2,3)35-24(33)30-17-8-11-23(32)31(4)18-16-22(19-9-6-5-7-10-19)34-21-14-12-20(13-15-21)26(27,28)29/h5-7,9-10,12-15,22H,8,11,16-18H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate has a molecular weight of 494.55 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 42637944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).