benzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate

C21H16F3N3O3 — CID 10251264

IUPACbenzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate
SMILESO=C(NC1(c2c(F)cc(C(=O)n3ccnc3)c(F)c2F)CC1)OCc1ccccc1
InChIInChI=1S/C21H16F3N3O3/c22-15-10-14(19(28)27-9-8-25-12-27)17(23)18(24)16(15)21(6-7-21)26-20(29)30-11-13-4-2-1-3-5-13/h1-5,8-10,12H,6-7,11H2,(H,26,29)
InChIKeyPXUDFMQCVXVTMB-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.90
Rot. Bonds5

About benzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate

benzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate (PubChem CID 10251264) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is benzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate
PubChem CID10251264
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Namebenzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate
SMILESO=C(NC1(c2c(F)cc(C(=O)n3ccnc3)c(F)c2F)CC1)OCc1ccccc1
InChIInChI=1S/C21H16F3N3O3/c22-15-10-14(19(28)27-9-8-25-12-27)17(23)18(24)16(15)21(6-7-21)26-20(29)30-11-13-4-2-1-3-5-13/h1-5,8-10,12H,6-7,11H2,(H,26,29)
InChIKeyPXUDFMQCVXVTMB-UHFFFAOYSA-N
XLogP3.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze benzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate?
The IUPAC name of benzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate (CID 10251264) is benzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate.
What is the SMILES notation for benzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate?
The canonical SMILES for benzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate is O=C(NC1(c2c(F)cc(C(=O)n3ccnc3)c(F)c2F)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate?
The InChIKey is PXUDFMQCVXVTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-15-10-14(19(28)27-9-8-25-12-27)17(23)18(24)16(15)21(6-7-21)26-20(29)30-11-13-4-2-1-3-5-13/h1-5,8-10,12H,6-7,11H2,(H,26,29).
What are the key properties of benzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate?
benzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate has a molecular weight of 415.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 10251264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).