benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate

C21H23F3N2O3 — CID 7611160

IUPACbenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O3/c1-3-14(2)18(26-20(28)29-13-15-7-5-4-6-8-15)19(27)25-17-11-9-16(10-12-17)21(22,23)24/h4-12,14,18H,3,13H2,1-2H3,(H,25,27)(H,26,28)/t14-,18-/m0/s1
InChIKeyNSNQCGDEEODARX-KSSFIOAISA-N
MW408.42 g/mol
LogP4.99
Rot. Bonds7

About benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate

benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate (PubChem CID 7611160) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
PubChem CID7611160
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Namebenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O3/c1-3-14(2)18(26-20(28)29-13-15-7-5-4-6-8-15)19(27)25-17-11-9-16(10-12-17)21(22,23)24/h4-12,14,18H,3,13H2,1-2H3,(H,25,27)(H,26,28)/t14-,18-/m0/s1
InChIKeyNSNQCGDEEODARX-KSSFIOAISA-N
XLogP4.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 5025804
benzyl N-[(2S,3S)-1-[4-[2-(ethylamino)-2-oxoethoxy]anilino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 32936476
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 30271496
benzyl N-[(2S,3S)-1-(4-fluoro-3-nitroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 9207732
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
CID 165413281
benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 9273395
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate (CID 7611160) is benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate?
The InChIKey is NSNQCGDEEODARX-KSSFIOAISA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-3-14(2)18(26-20(28)29-13-15-7-5-4-6-8-15)19(27)25-17-11-9-16(10-12-17)21(22,23)24/h4-12,14,18H,3,13H2,1-2H3,(H,25,27)(H,26,28)/t14-,18-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate?
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate has a molecular weight of 408.42 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate is sourced from PubChem (CID 7611160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).