benzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate

C22H25F3N2O4 — CID 55824381

IUPACbenzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O4/c23-22(24,25)16-30-14-19-10-8-17(9-11-19)13-27-20(28)7-4-12-26-21(29)31-15-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-16H2,(H,26,29)(H,27,28)
InChIKeyGCYJLRMFTITIGK-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.09
Rot. Bonds11

About benzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate

benzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate (PubChem CID 55824381) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is benzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate
PubChem CID55824381
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Namebenzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O4/c23-22(24,25)16-30-14-19-10-8-17(9-11-19)13-27-20(28)7-4-12-26-21(29)31-15-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-16H2,(H,26,29)(H,27,28)
InChIKeyGCYJLRMFTITIGK-UHFFFAOYSA-N
XLogP4.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4-Aminomethyl-benzylcarbamoyl)-methyl]-carbamic acid 4-[(4-aminomethyl-benzylcarbamoyl)-methylcarbamoyloxymethyl]-benzyl ester
CID 9872983
[(S)-1-(4-Aminomethyl-benzylcarbamoyl)-ethyl]-carbamic acid 4-[(S)-1-(4-aminomethyl-benzylcarbamoyl)-ethylcarbamoyloxymethyl]-benzyl ester
CID 44316048
[(R)-1-(4-Aminomethyl-benzylcarbamoyl)-ethyl]-carbamic acid 4-[(R)-1-(4-aminomethyl-benzylcarbamoyl)-ethylcarbamoyloxymethyl]-benzyl ester
CID 44316049
Benzyl {4-oxo-4-[(2-phenylethyl)amino]butyl}carbamate
CID 90024759
(S)-Benzyl (1-(benzylamino)-3-methyl-1-oxobutan-2-yl)carbamate
CID 2363706
Benzyl N-[(benzylcarbamoyl)methyl]carbamate
CID 3101231
(1-Benzyl-3-benzylcarbamoyl-3,3-difluoro-2-oxo-propyl)-carbamic acid benzyl ester
CID 21145877
benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate
CID 122184820
benzyl N-[[4-(propan-2-ylcarbamoyl)phenyl]methoxy]carbamate
CID 321922
benzyl N-[(4S)-4-acetamido-5-(benzylamino)-5-oxo-pentyl]carbamate
CID 460414
(2S)-2-(Acetylamino)-6-[(phenylmethoxy)carbonylamino]-N-benzylhexanamide
CID 460416
benzyl N-[5-amino-1-[(4-methylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 3559551

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate?
The IUPAC name of benzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate (CID 55824381) is benzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate?
The canonical SMILES for benzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate is O=C(CCCNC(=O)OCc1ccccc1)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of benzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate?
The InChIKey is GCYJLRMFTITIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c23-22(24,25)16-30-14-19-10-8-17(9-11-19)13-27-20(28)7-4-12-26-21(29)31-15-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-16H2,(H,26,29)(H,27,28).
What are the key properties of benzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate?
benzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate has a molecular weight of 438.45 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate is sourced from PubChem (CID 55824381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).