[2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane

C19H22F5N3O2S — CID 177134008

IUPAC[2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=[S@@](C)(=O)c1nc(C(OC2CCC(C(F)(F)F)CC2)c2cc(F)cc(F)c2)[nH]c1C
InChIInChI=1S/C19H22F5N3O2S/c1-10-18(30(2,25)28)27-17(26-10)16(11-7-13(20)9-14(21)8-11)29-15-5-3-12(4-6-15)19(22,23)24/h7-9,12,15-16,25H,3-6H2,1-2H3,(H,26,27)/t12?,15?,16?,30-/m0/s1
InChIKeyGCQKWZBVHVQVTA-OTHNUOLOSA-N
MW451.46 g/mol
LogP5.26
Rot. Bonds5

About [2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane

[2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 177134008) has the molecular formula C19H22F5N3O2S and a molecular weight of 451.46 g/mol. Its IUPAC name is [2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane
PubChem CID177134008
Molecular FormulaC19H22F5N3O2S
Molecular Weight451.46 g/mol
Exact Mass451.14
IUPAC Name[2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=[S@@](C)(=O)c1nc(C(OC2CCC(C(F)(F)F)CC2)c2cc(F)cc(F)c2)[nH]c1C
InChIInChI=1S/C19H22F5N3O2S/c1-10-18(30(2,25)28)27-17(26-10)16(11-7-13(20)9-14(21)8-11)29-15-5-3-12(4-6-15)19(22,23)24/h7-9,12,15-16,25H,3-6H2,1-2H3,(H,26,27)/t12?,15?,16?,30-/m0/s1
InChIKeyGCQKWZBVHVQVTA-OTHNUOLOSA-N
XLogP5.26
TPSA78.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane (CID 177134008) is [2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane is [H]N=[S@@](C)(=O)c1nc(C(OC2CCC(C(F)(F)F)CC2)c2cc(F)cc(F)c2)[nH]c1C.
What is the InChIKey of [2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is GCQKWZBVHVQVTA-OTHNUOLOSA-N. The full InChI is InChI=1S/C19H22F5N3O2S/c1-10-18(30(2,25)28)27-17(26-10)16(11-7-13(20)9-14(21)8-11)29-15-5-3-12(4-6-15)19(22,23)24/h7-9,12,15-16,25H,3-6H2,1-2H3,(H,26,27)/t12?,15?,16?,30-/m0/s1.
What are the key properties of [2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane?
[2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 451.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 177134008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).