4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol

C23H31ClF3NOS — CID 168907533

IUPAC4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol
SMILESC[C@@H](Cc1ccc(C2CCC(O)(C(F)(F)F)CC2)c(Cl)c1)CN1CCC2(CSC2)C1
InChIInChI=1S/C23H31ClF3NOS/c1-16(12-28-9-8-21(13-28)14-30-15-21)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
InChIKeyQXUMNQIPMXAFTG-GENZYMQKSA-N
MW462.02 g/mol
LogP5.91
Rot. Bonds5

About 4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol

4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol (PubChem CID 168907533) has the molecular formula C23H31ClF3NOS and a molecular weight of 462.02 g/mol. Its IUPAC name is 4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol
PubChem CID168907533
Molecular FormulaC23H31ClF3NOS
Molecular Weight462.02 g/mol
Exact Mass461.18
IUPAC Name4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol
SMILESC[C@@H](Cc1ccc(C2CCC(O)(C(F)(F)F)CC2)c(Cl)c1)CN1CCC2(CSC2)C1
InChIInChI=1S/C23H31ClF3NOS/c1-16(12-28-9-8-21(13-28)14-30-15-21)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
InChIKeyQXUMNQIPMXAFTG-GENZYMQKSA-N
XLogP5.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.02
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol?
The IUPAC name of 4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol (CID 168907533) is 4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol.
What is the SMILES notation for 4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol?
The canonical SMILES for 4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol is C[C@@H](Cc1ccc(C2CCC(O)(C(F)(F)F)CC2)c(Cl)c1)CN1CCC2(CSC2)C1.
What is the InChIKey of 4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol?
The InChIKey is QXUMNQIPMXAFTG-GENZYMQKSA-N. The full InChI is InChI=1S/C23H31ClF3NOS/c1-16(12-28-9-8-21(13-28)14-30-15-21)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)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol?
4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol has a molecular weight of 462.02 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(2S)-2-methyl-3-(2-thia-7-azaspiro[3.4]octan-7-yl)propyl]phenyl]-1-(trifluoromethyl)cyclohexan-1-ol is sourced from PubChem (CID 168907533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).