benzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate

C20H21F3N2O3 — CID 55882328

IUPACbenzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)18(16-10-5-2-6-11-16)25-17(26)12-7-13-24-19(27)28-14-15-8-3-1-4-9-15/h1-6,8-11,18H,7,12-14H2,(H,24,27)(H,25,26)
InChIKeyNKVNFEXBWJQJDO-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.11
Rot. Bonds8

About benzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate

benzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate (PubChem CID 55882328) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is benzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate
PubChem CID55882328
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Namebenzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)18(16-10-5-2-6-11-16)25-17(26)12-7-13-24-19(27)28-14-15-8-3-1-4-9-15/h1-6,8-11,18H,7,12-14H2,(H,24,27)(H,25,26)
InChIKeyNKVNFEXBWJQJDO-UHFFFAOYSA-N
XLogP4.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.11
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

Mdl 201053
CID 122019
benzyl N-({2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl}(phenyl)methyl)carbamate
CID 56947089
Z-FA-Fmk
CID 5311161
Benzyl 1-phenylethylcarbamate
CID 9837961
(S)-Benzyl (1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 2755911
benzyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-phenylethyl]carbamate
CID 14655218
benzyl N-[(1S)-1-{[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl}-3-methylbutyl]carbamate
CID 23648419
Cbz-Ala-Val-Leu-Phe-CF3
CID 73350244
Z-Phe-DL-Ala-fluoromethylketone
CID 6915837
benzyl N-[(R)-[(1S,2S)-2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl](phenyl)methyl]carbamate
CID 56947088
benzyl 1-((4S)-4-(cyclobutanecarboxamido)-4-phenylbutan-2-yl)piperidin-4-yl(ethyl)carbamate
CID 44590752
Nalpha-[(benzyloxy)carbonyl]-N-cyclopropylphenylalaninamide
CID 2974355

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate?
The IUPAC name of benzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate (CID 55882328) is benzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate?
The canonical SMILES for benzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate is O=C(CCCNC(=O)OCc1ccccc1)NC(c1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate?
The InChIKey is NKVNFEXBWJQJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c21-20(22,23)18(16-10-5-2-6-11-16)25-17(26)12-7-13-24-19(27)28-14-15-8-3-1-4-9-15/h1-6,8-11,18H,7,12-14H2,(H,24,27)(H,25,26).
What are the key properties of benzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate?
benzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate has a molecular weight of 394.39 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-oxo-4-[(2,2,2-trifluoro-1-phenylethyl)amino]butyl]carbamate is sourced from PubChem (CID 55882328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).