[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate

C26H31F2NO4S — CID 51872996

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C26H31F2NO4S/c1-16(2)20-13-8-17(3)14-22(20)33-24(30)15-34-23-7-5-4-6-21(23)25(31)29-18-9-11-19(12-10-18)32-26(27)28/h4-7,9-12,16-17,20,22,26H,8,13-15H2,1-3H3,(H,29,31)/t17-,20+,22-/m1/s1
InChIKeyGVWKVYILUMYCMG-PIPMEXSNSA-N
MW491.60 g/mol
LogP6.64
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate (PubChem CID 51872996) has the molecular formula C26H31F2NO4S and a molecular weight of 491.60 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate
PubChem CID51872996
Molecular FormulaC26H31F2NO4S
Molecular Weight491.60 g/mol
Exact Mass491.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C26H31F2NO4S/c1-16(2)20-13-8-17(3)14-22(20)33-24(30)15-34-23-7-5-4-6-21(23)25(31)29-18-9-11-19(12-10-18)32-26(27)28/h4-7,9-12,16-17,20,22,26H,8,13-15H2,1-3H3,(H,29,31)/t17-,20+,22-/m1/s1
InChIKeyGVWKVYILUMYCMG-PIPMEXSNSA-N
XLogP6.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(1-methylpyrazol-3-yl)carbamoyl]phenyl]sulfanylacetate
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(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-[(ethylcarbamothioylamino)carbamoyl]phenyl]sulfanylacetate
CID 4683733
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide
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CID 6541184
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
N-[4-(difluoromethoxy)phenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 51246337
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate
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[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 25390278
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate
CID 13256475
N-[4-(difluoromethoxy)phenyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9046567
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate
CID 11058479
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate
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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate (CID 51872996) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate?
The InChIKey is GVWKVYILUMYCMG-PIPMEXSNSA-N. The full InChI is InChI=1S/C26H31F2NO4S/c1-16(2)20-13-8-17(3)14-22(20)33-24(30)15-34-23-7-5-4-6-21(23)25(31)29-18-9-11-19(12-10-18)32-26(27)28/h4-7,9-12,16-17,20,22,26H,8,13-15H2,1-3H3,(H,29,31)/t17-,20+,22-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate has a molecular weight of 491.60 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate is sourced from PubChem (CID 51872996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).