1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide

C19H19ClF3N5O3 — CID 122672852

IUPAC1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide
SMILESCNC(=O)c1c(C(N)=O)ncn1[C@H]1CC[C@H](C(=O)Nc2ccc(F)cc2Cl)CC1(F)F
InChIInChI=1S/C19H19ClF3N5O3/c1-25-18(31)15-14(16(24)29)26-8-28(15)13-5-2-9(7-19(13,22)23)17(30)27-12-4-3-10(21)6-11(12)20/h3-4,6,8-9,13H,2,5,7H2,1H3,(H2,24,29)(H,25,31)(H,27,30)/t9-,13-/m0/s1
InChIKeyXKFZLMUUUFXNLN-ZANVPECISA-N
MW457.84 g/mol
LogP2.75
Rot. Bonds5

About 1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide

1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide (PubChem CID 122672852) has the molecular formula C19H19ClF3N5O3 and a molecular weight of 457.84 g/mol. Its IUPAC name is 1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide
PubChem CID122672852
Molecular FormulaC19H19ClF3N5O3
Molecular Weight457.84 g/mol
Exact Mass457.11
IUPAC Name1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide
SMILESCNC(=O)c1c(C(N)=O)ncn1[C@H]1CC[C@H](C(=O)Nc2ccc(F)cc2Cl)CC1(F)F
InChIInChI=1S/C19H19ClF3N5O3/c1-25-18(31)15-14(16(24)29)26-8-28(15)13-5-2-9(7-19(13,22)23)17(30)27-12-4-3-10(21)6-11(12)20/h3-4,6,8-9,13H,2,5,7H2,1H3,(H2,24,29)(H,25,31)(H,27,30)/t9-,13-/m0/s1
InChIKeyXKFZLMUUUFXNLN-ZANVPECISA-N
XLogP2.75
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.84
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide
CID 122672367
1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2S)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide
CID 122672880
4-amino-N-(2-chloro-4-fluorophenyl)cyclohexane-1-carboxamide;hydrochloride
CID 122672313
5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-ethyl-1H-imidazole-4,5-dicarboxamide
CID 122672337
1-[4-[(2-chloro-5-morpholin-4-ylphenyl)carbamoyl]cyclohexyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 122672869
5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide
CID 122672490
4-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]-2-methylcyclohexyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 122672567
5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 122672638
methyl 4-[[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]carbamoyl]-1,3-oxazole-5-carboxylate
CID 122672310
4-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-ethyl-1H-imidazole-4,5-dicarboxamide
CID 122679352
(3R)-N-(2-chloro-4-fluorophenyl)piperidine-3-carboxamide
CID 29080451
N-(2,4-difluorophenyl)-4-(methylamino)cyclohexane-1-carboxamide
CID 115150615

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide?
The IUPAC name of 1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide (CID 122672852) is 1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide.
What is the SMILES notation for 1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide?
The canonical SMILES for 1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide is CNC(=O)c1c(C(N)=O)ncn1[C@H]1CC[C@H](C(=O)Nc2ccc(F)cc2Cl)CC1(F)F.
What is the InChIKey of 1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide?
The InChIKey is XKFZLMUUUFXNLN-ZANVPECISA-N. The full InChI is InChI=1S/C19H19ClF3N5O3/c1-25-18(31)15-14(16(24)29)26-8-28(15)13-5-2-9(7-19(13,22)23)17(30)27-12-4-3-10(21)6-11(12)20/h3-4,6,8-9,13H,2,5,7H2,1H3,(H2,24,29)(H,25,31)(H,27,30)/t9-,13-/m0/s1.
What are the key properties of 1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide?
1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide has a molecular weight of 457.84 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide is sourced from PubChem (CID 122672852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).