5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide

C21H25ClFN5O3 — CID 122672490

IUPAC5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide
SMILESCC(C)N(C(=O)c1[nH]cnc1C(N)=O)C1CCC(C(=O)Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H25ClFN5O3/c1-11(2)28(21(31)18-17(19(24)29)25-10-26-18)14-6-3-12(4-7-14)20(30)27-16-8-5-13(23)9-15(16)22/h5,8-12,14H,3-4,6-7H2,1-2H3,(H2,24,29)(H,25,26)(H,27,30)
InChIKeyBWVQMNYWWMYUNU-UHFFFAOYSA-N
MW449.91 g/mol
LogP3.35
Rot. Bonds6

About 5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide

5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide (PubChem CID 122672490) has the molecular formula C21H25ClFN5O3 and a molecular weight of 449.91 g/mol. Its IUPAC name is 5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide
PubChem CID122672490
Molecular FormulaC21H25ClFN5O3
Molecular Weight449.91 g/mol
Exact Mass449.16
IUPAC Name5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide
SMILESCC(C)N(C(=O)c1[nH]cnc1C(N)=O)C1CCC(C(=O)Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H25ClFN5O3/c1-11(2)28(21(31)18-17(19(24)29)25-10-26-18)14-6-3-12(4-7-14)20(30)27-16-8-5-13(23)9-15(16)22/h5,8-12,14H,3-4,6-7H2,1-2H3,(H2,24,29)(H,25,26)(H,27,30)
InChIKeyBWVQMNYWWMYUNU-UHFFFAOYSA-N
XLogP3.35
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-ethyl-1H-imidazole-4,5-dicarboxamide
CID 122672337
5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 122672638
5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-(2-morpholin-4-ylethyl)-1H-imidazole-4,5-dicarboxamide
CID 122672530
4-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-ethyl-1H-imidazole-4,5-dicarboxamide
CID 122679352
4-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-(2-methoxypropyl)-1H-imidazole-4,5-dicarboxamide
CID 134556662
4-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]-2-methylcyclohexyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 122672567
4-amino-N-(2-chloro-4-fluorophenyl)cyclohexane-1-carboxamide;hydrochloride
CID 122672313
1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide
CID 122672852
methyl 4-[[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]carbamoyl]-1,3-oxazole-5-carboxylate
CID 122672310
5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide
CID 118419053
(3R)-N-(2-chloro-4-fluorophenyl)piperidine-3-carboxamide
CID 29080451
methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate
CID 71967887

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide (CID 122672490) is 5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide is CC(C)N(C(=O)c1[nH]cnc1C(N)=O)C1CCC(C(=O)Nc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide?
The InChIKey is BWVQMNYWWMYUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O3/c1-11(2)28(21(31)18-17(19(24)29)25-10-26-18)14-6-3-12(4-7-14)20(30)27-16-8-5-13(23)9-15(16)22/h5,8-12,14H,3-4,6-7H2,1-2H3,(H2,24,29)(H,25,26)(H,27,30).
What are the key properties of 5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide?
5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide has a molecular weight of 449.91 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 122672490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).