tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate

C18H25F3N2O3 — CID 71685048

IUPACtert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate
SMILESCC(CC(=O)NCCNC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H25F3N2O3/c1-12(13-5-7-14(8-6-13)18(19,20)21)11-15(24)22-9-10-23-16(25)26-17(2,3)4/h5-8,12H,9-11H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyLDRUFZYLVAEVKQ-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.84
Rot. Bonds6

About tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate

tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate (PubChem CID 71685048) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate
PubChem CID71685048
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Nametert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate
SMILESCC(CC(=O)NCCNC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H25F3N2O3/c1-12(13-5-7-14(8-6-13)18(19,20)21)11-15(24)22-9-10-23-16(25)26-17(2,3)4/h5-8,12H,9-11H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyLDRUFZYLVAEVKQ-UHFFFAOYSA-N
XLogP3.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(4-amino-4-oxobutyl)-3-[4-(trifluoromethyl)phenyl]butanamide
CID 94676198
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221603
N-(2-amino-2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]butanamide
CID 119528728
N-(3-morpholin-4-yl-3-oxopropyl)-3-[4-(trifluoromethyl)phenyl]butanamide
CID 51125754
tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
CID 103389858
N-(3-piperazin-1-ylpropyl)-3-[4-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119392989
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate
CID 60584177
(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide
CID 9277077
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate (CID 71685048) is tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate is CC(CC(=O)NCCNC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate?
The InChIKey is LDRUFZYLVAEVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-12(13-5-7-14(8-6-13)18(19,20)21)11-15(24)22-9-10-23-16(25)26-17(2,3)4/h5-8,12H,9-11H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate?
tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate has a molecular weight of 374.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate is sourced from PubChem (CID 71685048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).