1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide

C22H20Cl2FN3O2 — CID 23398402

IUPAC1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cn(-c2ccc(F)cc2Cl)c(-c2ccccc2Cl)n1
InChIInChI=1S/C22H20Cl2FN3O2/c23-15-6-2-1-5-14(15)21-26-18(22(30)27-17-7-3-4-8-20(17)29)12-28(21)19-10-9-13(25)11-16(19)24/h1-2,5-6,9-12,17,20,29H,3-4,7-8H2,(H,27,30)/t17-,20-/m0/s1
InChIKeyQJRYXBFTQCHMSP-PXNSSMCTSA-N
MW448.33 g/mol
LogP5.02
Rot. Bonds4

About 1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide

1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide (PubChem CID 23398402) has the molecular formula C22H20Cl2FN3O2 and a molecular weight of 448.33 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide
PubChem CID23398402
Molecular FormulaC22H20Cl2FN3O2
Molecular Weight448.33 g/mol
Exact Mass447.09
IUPAC Name1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cn(-c2ccc(F)cc2Cl)c(-c2ccccc2Cl)n1
InChIInChI=1S/C22H20Cl2FN3O2/c23-15-6-2-1-5-14(15)21-26-18(22(30)27-17-7-3-4-8-20(17)29)12-28(21)19-10-9-13(25)11-16(19)24/h1-2,5-6,9-12,17,20,29H,3-4,7-8H2,(H,27,30)/t17-,20-/m0/s1
InChIKeyQJRYXBFTQCHMSP-PXNSSMCTSA-N
XLogP5.02
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.33
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide (CID 23398402) is 1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cn(-c2ccc(F)cc2Cl)c(-c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide?
The InChIKey is QJRYXBFTQCHMSP-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O2/c23-15-6-2-1-5-14(15)21-26-18(22(30)27-17-7-3-4-8-20(17)29)12-28(21)19-10-9-13(25)11-16(19)24/h1-2,5-6,9-12,17,20,29H,3-4,7-8H2,(H,27,30)/t17-,20-/m0/s1.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide?
1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide has a molecular weight of 448.33 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4-carboxamide is sourced from PubChem (CID 23398402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).