tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate

C16H18F6N2O3 — CID 52778261

IUPACtert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F6N2O3/c1-14(2,3)27-13(26)24-5-4-23-12(25)9-6-10(15(17,18)19)8-11(7-9)16(20,21)22/h6-8H,4-5H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyUUVKWZQYEZINFR-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate (PubChem CID 52778261) has the molecular formula C16H18F6N2O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
PubChem CID52778261
Molecular FormulaC16H18F6N2O3
Molecular Weight400.32 g/mol
Exact Mass400.12
IUPAC Nametert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F6N2O3/c1-14(2,3)27-13(26)24-5-4-23-12(25)9-6-10(15(17,18)19)8-11(7-9)16(20,21)22/h6-8H,4-5H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyUUVKWZQYEZINFR-UHFFFAOYSA-N
XLogP3.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.98
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

tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate
CID 122549183
tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate
CID 144646246
tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 52778263
tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886993
tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
CID 102716232
N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide
CID 132941155
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate
CID 89150408
3-methyl-N-propyl-5-(trifluoromethyl)benzamide
CID 71119889
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
N-[2-(ethylamino)ethyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 119509675
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid
CID 170833058

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate (CID 52778261) is tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate?
The InChIKey is UUVKWZQYEZINFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N2O3/c1-14(2,3)27-13(26)24-5-4-23-12(25)9-6-10(15(17,18)19)8-11(7-9)16(20,21)22/h6-8H,4-5H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate has a molecular weight of 400.32 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 52778261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).