4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol

C23H31ClF3NO3S — CID 168907458

IUPAC4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol
SMILESC[C@@H](Cc1ccc(C2CCC(O)(C(F)(F)F)CC2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C23H31ClF3NO3S/c1-16(12-28-9-8-21(13-28)14-32(30,31)15-21)10-17-2-3-19(20(24)11-17)18-4-6-22(29,7-5-18)23(25,26)27/h2-3,11,16,18,29H,4-10,12-15H2,1H3/t16-,18?,22?/m0/s1
InChIKeySVECMQIFECQLMN-GENZYMQKSA-N
MW494.02 g/mol
LogP4.59
Rot. Bonds5

About 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol

4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol (PubChem CID 168907458) has the molecular formula C23H31ClF3NO3S and a molecular weight of 494.02 g/mol. Its IUPAC name is 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol
PubChem CID168907458
Molecular FormulaC23H31ClF3NO3S
Molecular Weight494.02 g/mol
Exact Mass493.17
IUPAC Name4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol
SMILESC[C@@H](Cc1ccc(C2CCC(O)(C(F)(F)F)CC2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C23H31ClF3NO3S/c1-16(12-28-9-8-21(13-28)14-32(30,31)15-21)10-17-2-3-19(20(24)11-17)18-4-6-22(29,7-5-18)23(25,26)27/h2-3,11,16,18,29H,4-10,12-15H2,1H3/t16-,18?,22?/m0/s1
InChIKeySVECMQIFECQLMN-GENZYMQKSA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol?
The IUPAC name of 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol (CID 168907458) is 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol.
What is the SMILES notation for 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol?
The canonical SMILES for 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol is C[C@@H](Cc1ccc(C2CCC(O)(C(F)(F)F)CC2)c(Cl)c1)CN1CCC2(C1)CS(=O)(=O)C2.
What is the InChIKey of 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol?
The InChIKey is SVECMQIFECQLMN-GENZYMQKSA-N. The full InChI is InChI=1S/C23H31ClF3NO3S/c1-16(12-28-9-8-21(13-28)14-32(30,31)15-21)10-17-2-3-19(20(24)11-17)18-4-6-22(29,7-5-18)23(25,26)27/h2-3,11,16,18,29H,4-10,12-15H2,1H3/t16-,18?,22?/m0/s1.
What are the key properties of 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol?
4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol has a molecular weight of 494.02 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol is sourced from PubChem (CID 168907458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).