4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride

C17H24ClF2NO3S — CID 86717798

IUPAC4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride
SMILESCS(=O)(=O)c1c(F)cc(COC[C@@H]2C[C@@H]2C2CCNCC2)cc1F.Cl
InChIInChI=1S/C17H23F2NO3S.ClH/c1-24(21,22)17-15(18)6-11(7-16(17)19)9-23-10-13-8-14(13)12-2-4-20-5-3-12;/h6-7,12-14,20H,2-5,8-10H2,1H3;1H/t13-,14+;/m0./s1
InChIKeyLEIVHGUPXFGHOY-LMRHVHIWSA-N
MW395.90 g/mol
LogP2.94
Rot. Bonds6

About 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride

4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride (PubChem CID 86717798) has the molecular formula C17H24ClF2NO3S and a molecular weight of 395.90 g/mol. Its IUPAC name is 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride
PubChem CID86717798
Molecular FormulaC17H24ClF2NO3S
Molecular Weight395.90 g/mol
Exact Mass395.11
IUPAC Name4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride
SMILESCS(=O)(=O)c1c(F)cc(COC[C@@H]2C[C@@H]2C2CCNCC2)cc1F.Cl
InChIInChI=1S/C17H23F2NO3S.ClH/c1-24(21,22)17-15(18)6-11(7-16(17)19)9-23-10-13-8-14(13)12-2-4-20-5-3-12;/h6-7,12-14,20H,2-5,8-10H2,1H3;1H/t13-,14+;/m0./s1
InChIKeyLEIVHGUPXFGHOY-LMRHVHIWSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.90
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride?
The IUPAC name of 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride (CID 86717798) is 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride.
What is the SMILES notation for 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride?
The canonical SMILES for 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride is CS(=O)(=O)c1c(F)cc(COC[C@@H]2C[C@@H]2C2CCNCC2)cc1F.Cl.
What is the InChIKey of 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride?
The InChIKey is LEIVHGUPXFGHOY-LMRHVHIWSA-N. The full InChI is InChI=1S/C17H23F2NO3S.ClH/c1-24(21,22)17-15(18)6-11(7-16(17)19)9-23-10-13-8-14(13)12-2-4-20-5-3-12;/h6-7,12-14,20H,2-5,8-10H2,1H3;1H/t13-,14+;/m0./s1.
What are the key properties of 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride?
4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride has a molecular weight of 395.90 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-[(3,5-difluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine;hydrochloride is sourced from PubChem (CID 86717798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).