(2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine

C21H31FN2O2S — CID 58755506

IUPAC(2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine
SMILESC[C@H]1CCCCN1[C@@H](c1cccc(F)c1)C1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C21H31FN2O2S/c1-16-5-2-3-12-24(16)21(18-6-4-7-19(22)15-18)17-10-13-23(14-11-17)27(25,26)20-8-9-20/h4,6-7,15-17,20-21H,2-3,5,8-14H2,1H3/t16-,21+/m0/s1
InChIKeyXFDXGPBQQCBXDO-HRAATJIYSA-N
MW394.56 g/mol
LogP3.95
Rot. Bonds5

About (2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine

(2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine (PubChem CID 58755506) has the molecular formula C21H31FN2O2S and a molecular weight of 394.56 g/mol. Its IUPAC name is (2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine.

Molecular Properties

Compound Name(2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine
PubChem CID58755506
Molecular FormulaC21H31FN2O2S
Molecular Weight394.56 g/mol
Exact Mass394.21
IUPAC Name(2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine
SMILESC[C@H]1CCCCN1[C@@H](c1cccc(F)c1)C1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C21H31FN2O2S/c1-16-5-2-3-12-24(16)21(18-6-4-7-19(22)15-18)17-10-13-23(14-11-17)27(25,26)20-8-9-20/h4,6-7,15-17,20-21H,2-3,5,8-14H2,1H3/t16-,21+/m0/s1
InChIKeyXFDXGPBQQCBXDO-HRAATJIYSA-N
XLogP3.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine?
The IUPAC name of (2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine (CID 58755506) is (2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine.
What is the SMILES notation for (2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine?
The canonical SMILES for (2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine is C[C@H]1CCCCN1[C@@H](c1cccc(F)c1)C1CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of (2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine?
The InChIKey is XFDXGPBQQCBXDO-HRAATJIYSA-N. The full InChI is InChI=1S/C21H31FN2O2S/c1-16-5-2-3-12-24(16)21(18-6-4-7-19(22)15-18)17-10-13-23(14-11-17)27(25,26)20-8-9-20/h4,6-7,15-17,20-21H,2-3,5,8-14H2,1H3/t16-,21+/m0/s1.
What are the key properties of (2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine?
(2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine has a molecular weight of 394.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine is sourced from PubChem (CID 58755506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).