[(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol

C14H24F3NO3S — CID 167941570

IUPAC[(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
SMILESCC1CC(C)CC(S(=O)(=O)N2C[C@@H](CO)[C@H](C(F)(F)F)C2)C1
InChIInChI=1S/C14H24F3NO3S/c1-9-3-10(2)5-12(4-9)22(20,21)18-6-11(8-19)13(7-18)14(15,16)17/h9-13,19H,3-8H2,1-2H3/t9?,10?,11-,12?,13+/m0/s1
InChIKeyLRMREAGDSSZBGB-GOHYKSBFSA-N
MW343.41 g/mol
LogP2.24
Rot. Bonds3

About [(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol

[(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol (PubChem CID 167941570) has the molecular formula C14H24F3NO3S and a molecular weight of 343.41 g/mol. Its IUPAC name is [(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
PubChem CID167941570
Molecular FormulaC14H24F3NO3S
Molecular Weight343.41 g/mol
Exact Mass343.14
IUPAC Name[(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
SMILESCC1CC(C)CC(S(=O)(=O)N2C[C@@H](CO)[C@H](C(F)(F)F)C2)C1
InChIInChI=1S/C14H24F3NO3S/c1-9-3-10(2)5-12(4-9)22(20,21)18-6-11(8-19)13(7-18)14(15,16)17/h9-13,19H,3-8H2,1-2H3/t9?,10?,11-,12?,13+/m0/s1
InChIKeyLRMREAGDSSZBGB-GOHYKSBFSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol (CID 167941570) is [(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol is CC1CC(C)CC(S(=O)(=O)N2C[C@@H](CO)[C@H](C(F)(F)F)C2)C1.
What is the InChIKey of [(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol?
The InChIKey is LRMREAGDSSZBGB-GOHYKSBFSA-N. The full InChI is InChI=1S/C14H24F3NO3S/c1-9-3-10(2)5-12(4-9)22(20,21)18-6-11(8-19)13(7-18)14(15,16)17/h9-13,19H,3-8H2,1-2H3/t9?,10?,11-,12?,13+/m0/s1.
What are the key properties of [(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol?
[(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol has a molecular weight of 343.41 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(3,5-dimethylcyclohexyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 167941570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).