benzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate

C26H28ClFN4O3 — CID 139958213

IUPACbenzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate
SMILESCn1cnc(-c2c(F)cccc2Cl)c1C(=O)NC1CCCC(CNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H28ClFN4O3/c1-32-16-30-23(22-20(27)11-6-12-21(22)28)24(32)25(33)31-19-10-5-9-18(13-19)14-29-26(34)35-15-17-7-3-2-4-8-17/h2-4,6-8,11-12,16,18-19H,5,9-10,13-15H2,1H3,(H,29,34)(H,31,33)
InChIKeyOOYYZLPURJMACN-UHFFFAOYSA-N
MW498.99 g/mol
LogP5.09
Rot. Bonds7

About benzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate

benzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate (PubChem CID 139958213) has the molecular formula C26H28ClFN4O3 and a molecular weight of 498.99 g/mol. Its IUPAC name is benzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate
PubChem CID139958213
Molecular FormulaC26H28ClFN4O3
Molecular Weight498.99 g/mol
Exact Mass498.18
IUPAC Namebenzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate
SMILESCn1cnc(-c2c(F)cccc2Cl)c1C(=O)NC1CCCC(CNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H28ClFN4O3/c1-32-16-30-23(22-20(27)11-6-12-21(22)28)24(32)25(33)31-19-10-5-9-18(13-19)14-29-26(34)35-15-17-7-3-2-4-8-17/h2-4,6-8,11-12,16,18-19H,5,9-10,13-15H2,1H3,(H,29,34)(H,31,33)
InChIKeyOOYYZLPURJMACN-UHFFFAOYSA-N
XLogP5.09
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide
CID 22713984
benzyl N-[(3-methylcyclohexyl)methyl]carbamate
CID 130157820
benzyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 130580965
benzyl N-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]carbamate
CID 171936884
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
methyl 2-[(1R,3S)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]-2-phenylacetate
CID 91259639
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
benzyl N-[[(1R,3S)-3-hydroxycyclopentyl]methyl]carbamate
CID 124634239
benzyl N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]carbamate
CID 96553888
ethyl 3-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylate
CID 121454489
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate?
The IUPAC name of benzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate (CID 139958213) is benzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate is Cn1cnc(-c2c(F)cccc2Cl)c1C(=O)NC1CCCC(CNC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate?
The InChIKey is OOYYZLPURJMACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O3/c1-32-16-30-23(22-20(27)11-6-12-21(22)28)24(32)25(33)31-19-10-5-9-18(13-19)14-29-26(34)35-15-17-7-3-2-4-8-17/h2-4,6-8,11-12,16,18-19H,5,9-10,13-15H2,1H3,(H,29,34)(H,31,33).
What are the key properties of benzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate?
benzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate has a molecular weight of 498.99 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[3-[[5-(2-chloro-6-fluorophenyl)-3-methylimidazole-4-carbonyl]amino]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 139958213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).