(3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine

C18H35FN2 — CID 171598415

IUPAC(3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine
SMILESCC(C)[C@@H]1CCN(CC2(C)CCN(C(C)C)CC2)C[C@@H]1F
InChIInChI=1S/C18H35FN2/c1-14(2)16-6-9-20(12-17(16)19)13-18(5)7-10-21(11-8-18)15(3)4/h14-17H,6-13H2,1-5H3/t16-,17-/m0/s1
InChIKeyDKPSOAHRHCFHEN-IRXDYDNUSA-N
MW298.49 g/mol
LogP3.81
Rot. Bonds4

About (3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine

(3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine (PubChem CID 171598415) has the molecular formula C18H35FN2 and a molecular weight of 298.49 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name(3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine
PubChem CID171598415
Molecular FormulaC18H35FN2
Molecular Weight298.49 g/mol
Exact Mass298.28
IUPAC Name(3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine
SMILESCC(C)[C@@H]1CCN(CC2(C)CCN(C(C)C)CC2)C[C@@H]1F
InChIInChI=1S/C18H35FN2/c1-14(2)16-6-9-20(12-17(16)19)13-18(5)7-10-21(11-8-18)15(3)4/h14-17H,6-13H2,1-5H3/t16-,17-/m0/s1
InChIKeyDKPSOAHRHCFHEN-IRXDYDNUSA-N
XLogP3.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine?
The IUPAC name of (3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine (CID 171598415) is (3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine.
What is the SMILES notation for (3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine?
The canonical SMILES for (3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine is CC(C)[C@@H]1CCN(CC2(C)CCN(C(C)C)CC2)C[C@@H]1F.
What is the InChIKey of (3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine?
The InChIKey is DKPSOAHRHCFHEN-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H35FN2/c1-14(2)16-6-9-20(12-17(16)19)13-18(5)7-10-21(11-8-18)15(3)4/h14-17H,6-13H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of (3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine?
(3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine has a molecular weight of 298.49 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine is sourced from PubChem (CID 171598415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).