benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate

C18H23F3N2O3 — CID 51887853

IUPACbenzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C18H23F3N2O3/c1-12(22-17(25)26-11-13-6-3-2-4-7-13)16(24)23-15-9-5-8-14(10-15)18(19,20)21/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H,22,25)(H,23,24)/t12-,14-,15+/m0/s1
InChIKeyQIDQCLHDUIGVIJ-AEGPPILISA-N
MW372.39 g/mol
LogP3.54
Rot. Bonds5

About benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate (PubChem CID 51887853) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate
PubChem CID51887853
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C18H23F3N2O3/c1-12(22-17(25)26-11-13-6-3-2-4-7-13)16(24)23-15-9-5-8-14(10-15)18(19,20)21/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H,22,25)(H,23,24)/t12-,14-,15+/m0/s1
InChIKeyQIDQCLHDUIGVIJ-AEGPPILISA-N
XLogP3.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
1-phenylmethoxy-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 36969496
benzyl N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamate
CID 18106493
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534298
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 58908920
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2S)-1-(2,2-diphenylhydrazinyl)-1-oxopropan-2-yl]carbamate
CID 126005193

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate (CID 51887853) is benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate?
The InChIKey is QIDQCLHDUIGVIJ-AEGPPILISA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-12(22-17(25)26-11-13-6-3-2-4-7-13)16(24)23-15-9-5-8-14(10-15)18(19,20)21/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H,22,25)(H,23,24)/t12-,14-,15+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate has a molecular weight of 372.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 51887853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).