benzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate

C22H25F3N2O3 — CID 6736142

IUPACbenzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate
SMILESO=C(CCCCCNC(=O)OCc1ccccc1)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C22H25F3N2O3/c23-22(24,25)19-12-7-6-11-18(19)15-27-20(28)13-5-2-8-14-26-21(29)30-16-17-9-3-1-4-10-17/h1,3-4,6-7,9-12H,2,5,8,13-16H2,(H,26,29)(H,27,28)
InChIKeyKPNLXSCCQDLXSK-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.81
Rot. Bonds10

About benzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate

benzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate (PubChem CID 6736142) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is benzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate
PubChem CID6736142
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Namebenzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate
SMILESO=C(CCCCCNC(=O)OCc1ccccc1)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C22H25F3N2O3/c23-22(24,25)19-12-7-6-11-18(19)15-27-20(28)13-5-2-8-14-26-21(29)30-16-17-9-3-1-4-10-17/h1,3-4,6-7,9-12H,2,5,8,13-16H2,(H,26,29)(H,27,28)
InChIKeyKPNLXSCCQDLXSK-UHFFFAOYSA-N
XLogP4.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.81
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

benzyl N-({2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl}(phenyl)methyl)carbamate
CID 56947089
Benzyl 1-phenylethylcarbamate
CID 9837961
(S)-Benzyl (1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 2755911
benzyl N-[(R)-[(1S,2S)-2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl](phenyl)methyl]carbamate
CID 56947088
[2''-(3-Methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 9932430
(S)-benzyl 1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-ylcarbamate
CID 11201165
benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459384
benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-(methylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
CID 3247286
benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 11826630
(S)-benzyl 5-amino-6-(isoindolin-2-yl)-6-oxohexylcarbamate
CID 44593409
Cbz-Val-DL-Tic-DL-Val-CF3
CID 73351336
Benzyl {4-oxo-4-[(2-phenylethyl)amino]butyl}carbamate
CID 90024759

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate?
The IUPAC name of benzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate (CID 6736142) is benzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate?
The canonical SMILES for benzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate is O=C(CCCCCNC(=O)OCc1ccccc1)NCc1ccccc1C(F)(F)F.
What is the InChIKey of benzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate?
The InChIKey is KPNLXSCCQDLXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c23-22(24,25)19-12-7-6-11-18(19)15-27-20(28)13-5-2-8-14-26-21(29)30-16-17-9-3-1-4-10-17/h1,3-4,6-7,9-12H,2,5,8,13-16H2,(H,26,29)(H,27,28).
What are the key properties of benzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate?
benzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate has a molecular weight of 422.45 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-oxo-6-[[2-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate is sourced from PubChem (CID 6736142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).