2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole

C29H27ClF2N2S — CID 18457065

IUPAC2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole
SMILESCn1ccnc1SC(c1ccc(F)cc1)(c1ccccc1F)C1(c2ccccc2Cl)CCCCC1
InChIInChI=1S/C29H27ClF2N2S/c1-34-20-19-33-27(34)35-29(21-13-15-22(31)16-14-21,24-10-4-6-12-26(24)32)28(17-7-2-8-18-28)23-9-3-5-11-25(23)30/h3-6,9-16,19-20H,2,7-8,17-18H2,1H3
InChIKeyYBQSMZFTDXLKGE-UHFFFAOYSA-N
MW509.07 g/mol
LogP8.29
Rot. Bonds6

About 2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole

2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole (PubChem CID 18457065) has the molecular formula C29H27ClF2N2S and a molecular weight of 509.07 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole
PubChem CID18457065
Molecular FormulaC29H27ClF2N2S
Molecular Weight509.07 g/mol
Exact Mass508.16
IUPAC Name2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole
SMILESCn1ccnc1SC(c1ccc(F)cc1)(c1ccccc1F)C1(c2ccccc2Cl)CCCCC1
InChIInChI=1S/C29H27ClF2N2S/c1-34-20-19-33-27(34)35-29(21-13-15-22(31)16-14-21,24-10-4-6-12-26(24)32)28(17-7-2-8-18-28)23-9-3-5-11-25(23)30/h3-6,9-16,19-20H,2,7-8,17-18H2,1H3
InChIKeyYBQSMZFTDXLKGE-UHFFFAOYSA-N
XLogP8.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.07
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole?
The IUPAC name of 2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole (CID 18457065) is 2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole?
The canonical SMILES for 2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole is Cn1ccnc1SC(c1ccc(F)cc1)(c1ccccc1F)C1(c2ccccc2Cl)CCCCC1.
What is the InChIKey of 2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole?
The InChIKey is YBQSMZFTDXLKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N2S/c1-34-20-19-33-27(34)35-29(21-13-15-22(31)16-14-21,24-10-4-6-12-26(24)32)28(17-7-2-8-18-28)23-9-3-5-11-25(23)30/h3-6,9-16,19-20H,2,7-8,17-18H2,1H3.
What are the key properties of 2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole?
2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole has a molecular weight of 509.07 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)cyclohexyl]-(2-fluorophenyl)-(4-fluorophenyl)methyl]sulfanyl-1-methylimidazole is sourced from PubChem (CID 18457065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).