benzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate

C21H17F2N3O3 — CID 10363406

IUPACbenzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate
SMILESO=C(NC1(c2cc(F)c(C(=O)n3ccnc3)cc2F)CC1)OCc1ccccc1
InChIInChI=1S/C21H17F2N3O3/c22-17-11-16(18(23)10-15(17)19(27)26-9-8-24-13-26)21(6-7-21)25-20(28)29-12-14-4-2-1-3-5-14/h1-5,8-11,13H,6-7,12H2,(H,25,28)
InChIKeySPIGISUZSKMYPW-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.77
Rot. Bonds5

About benzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate

benzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate (PubChem CID 10363406) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is benzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate
PubChem CID10363406
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Namebenzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate
SMILESO=C(NC1(c2cc(F)c(C(=O)n3ccnc3)cc2F)CC1)OCc1ccccc1
InChIInChI=1S/C21H17F2N3O3/c22-17-11-16(18(23)10-15(17)19(27)26-9-8-24-13-26)21(6-7-21)25-20(28)29-12-14-4-2-1-3-5-14/h1-5,8-11,13H,6-7,12H2,(H,25,28)
InChIKeySPIGISUZSKMYPW-UHFFFAOYSA-N
XLogP3.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(1-(4-(methoxycarbonyl)benzyl)-1H-imidazol-2-yl)-4-phenylpiperidine-1-carboxylate
CID 10297473
Methyl 3-[(1-benzylimidazol-2-yl)carbamoyl]benzoate
CID 47067145
Ethyl 4-[1-[1-(4-ethoxycarbonylphenyl)ethyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate
CID 17986203
methyl 3-[(Z)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate
CID 18474603
methyl 4-[(Z)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate
CID 18474655
Methyl 5-[1-(4-fluorophenyl)-2-(imidazol-1-yl)ethylaminomethyl]-2-(4-fluorobenzyl)benzoate
CID 18476009
Methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate
CID 20624280
tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711495
Methyl 4-(2-(4-fluorophenyl)-3-(imidazol-1-yl)prop-1-en-1-yl)benzoate
CID 54159384
Methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate
CID 54356515
Methyl 3-(2-(4-fluorophenyl)-3-imidazol-1-yl-propenyl)benzoate
CID 54470991
Methyl 2-[[3-[ethylamino-(4-fluorophenyl)-imidazol-1-ylmethyl]-4-fluorophenyl]methyl]benzoate
CID 57002441

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate?
The IUPAC name of benzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate (CID 10363406) is benzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate.
What is the SMILES notation for benzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate?
The canonical SMILES for benzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate is O=C(NC1(c2cc(F)c(C(=O)n3ccnc3)cc2F)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate?
The InChIKey is SPIGISUZSKMYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c22-17-11-16(18(23)10-15(17)19(27)26-9-8-24-13-26)21(6-7-21)25-20(28)29-12-14-4-2-1-3-5-14/h1-5,8-11,13H,6-7,12H2,(H,25,28).
What are the key properties of benzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate?
benzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate has a molecular weight of 397.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 10363406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).