benzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate

C19H22F3N3O2 — CID 178159748

IUPACbenzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate
SMILESCc1ncc(C(CCC2(C(F)(F)F)CC2)NC(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C19H22F3N3O2/c1-13-23-11-16(24-13)15(7-8-18(9-10-18)19(20,21)22)25-17(26)27-12-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3,(H,23,24)(H,25,26)
InChIKeyIULAZAPRHUHPLY-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.81
Rot. Bonds7

About benzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate

benzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate (PubChem CID 178159748) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is benzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate
PubChem CID178159748
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Namebenzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate
SMILESCc1ncc(C(CCC2(C(F)(F)F)CC2)NC(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C19H22F3N3O2/c1-13-23-11-16(24-13)15(7-8-18(9-10-18)19(20,21)22)25-17(26)27-12-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3,(H,23,24)(H,25,26)
InChIKeyIULAZAPRHUHPLY-UHFFFAOYSA-N
XLogP4.81
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate
CID 178159822
N-[3-[1-(1,1-difluoroethyl)cyclopropyl]-1-(2-methyl-1H-imidazol-5-yl)propyl]-2-(2-fluoroethyl)pyrazole-3-carboxamide
CID 178160292
benzyl N-(2-methyl-6-oxo-1H-pyrimidin-5-yl)carbamate
CID 11161253
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate
CID 71595905
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745
dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
CID 56926837
methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate
CID 58350203
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate?
The IUPAC name of benzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate (CID 178159748) is benzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate.
What is the SMILES notation for benzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate?
The canonical SMILES for benzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate is Cc1ncc(C(CCC2(C(F)(F)F)CC2)NC(=O)OCc2ccccc2)[nH]1.
What is the InChIKey of benzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate?
The InChIKey is IULAZAPRHUHPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-13-23-11-16(24-13)15(7-8-18(9-10-18)19(20,21)22)25-17(26)27-12-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3,(H,23,24)(H,25,26).
What are the key properties of benzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate?
benzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate has a molecular weight of 381.40 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2-methyl-1H-imidazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]carbamate is sourced from PubChem (CID 178159748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).