tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate

C18H24F3N3O4 — CID 108918760

IUPACtert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCCNC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(27)24-11-14(25)22-9-6-10-23-15(26)12-7-4-5-8-13(12)18(19,20)21/h4-5,7-8H,6,9-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyCBZOJDZXQYTFRW-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.47
Rot. Bonds7

About tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate (PubChem CID 108918760) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate
PubChem CID108918760
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Nametert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCCNC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(27)24-11-14(25)22-9-6-10-23-15(26)12-7-4-5-8-13(12)18(19,20)21/h4-5,7-8H,6,9-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyCBZOJDZXQYTFRW-UHFFFAOYSA-N
XLogP2.47
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-oxo-3-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]propyl]carbamate
CID 108921622
tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918701
tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate
CID 108918057
tert-butyl N-[2-[3-[[2-(2-fluorophenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918808
tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537111
tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537173
tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918452
tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918802
tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
CID 108921617
N-octadecyl-2-(trifluoromethyl)benzamide
CID 91726413
N-hexadecyl-2-(trifluoromethyl)benzamide
CID 91726412
tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate
CID 170912768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate (CID 108918760) is tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCCCNC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate?
The InChIKey is CBZOJDZXQYTFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(27)24-11-14(25)22-9-6-10-23-15(26)12-7-4-5-8-13(12)18(19,20)21/h4-5,7-8H,6,9-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate has a molecular weight of 403.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate is sourced from PubChem (CID 108918760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).