cis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid

C27H36F3NO3S — CID 178134182

IUPACcis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CC(CCCc2cnc(-c3ccc(F)cc3OC(F)F)s2)C[C@H](C(C)(C)C)C1
InChIInChI=1S/C27H36F3NO3S/c1-5-11-27(24(32)33)14-17(12-18(15-27)26(2,3)4)7-6-8-20-16-31-23(35-20)21-10-9-19(28)13-22(21)34-25(29)30/h9-10,13,16-18,25H,5-8,11-12,14-15H2,1-4H3,(H,32,33)/t17?,18-,27-/m0/s1
InChIKeyNFKGGUZWMJZUDL-JHPYAOMDSA-N
MW511.65 g/mol
LogP8.21
Rot. Bonds10

About cis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid

cis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid (PubChem CID 178134182) has the molecular formula C27H36F3NO3S and a molecular weight of 511.65 g/mol. Its IUPAC name is cis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid
PubChem CID178134182
Molecular FormulaC27H36F3NO3S
Molecular Weight511.65 g/mol
Exact Mass511.24
IUPAC Namecis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CC(CCCc2cnc(-c3ccc(F)cc3OC(F)F)s2)C[C@H](C(C)(C)C)C1
InChIInChI=1S/C27H36F3NO3S/c1-5-11-27(24(32)33)14-17(12-18(15-27)26(2,3)4)7-6-8-20-16-31-23(35-20)21-10-9-19(28)13-22(21)34-25(29)30/h9-10,13,16-18,25H,5-8,11-12,14-15H2,1-4H3,(H,32,33)/t17?,18-,27-/m0/s1
InChIKeyNFKGGUZWMJZUDL-JHPYAOMDSA-N
XLogP8.21
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid (CID 178134182) is cis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid is CCC[C@]1(C(=O)O)CC(CCCc2cnc(-c3ccc(F)cc3OC(F)F)s2)C[C@H](C(C)(C)C)C1.
What is the InChIKey of cis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid?
The InChIKey is NFKGGUZWMJZUDL-JHPYAOMDSA-N. The full InChI is InChI=1S/C27H36F3NO3S/c1-5-11-27(24(32)33)14-17(12-18(15-27)26(2,3)4)7-6-8-20-16-31-23(35-20)21-10-9-19(28)13-22(21)34-25(29)30/h9-10,13,16-18,25H,5-8,11-12,14-15H2,1-4H3,(H,32,33)/t17?,18-,27-/m0/s1.
What are the key properties of cis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid?
cis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid has a molecular weight of 511.65 g/mol, XLogP of 8.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-tert-butyl-5-[3-[2-[2-(difluoromethoxy)-4-fluorophenyl]-1,3-thiazol-5-yl]propyl]-1-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 178134182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).