(2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine

C29H41FN2 — CID 155148148

IUPAC(2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine
SMILESCC(C)(C)N1CCC[C@H]1c1ccccc1CC(C)(C)N1CC[C@H](F)C[C@H]1c1ccccc1
InChIInChI=1S/C29H41FN2/c1-28(2,3)31-18-11-16-26(31)25-15-10-9-14-23(25)21-29(4,5)32-19-17-24(30)20-27(32)22-12-7-6-8-13-22/h6-10,12-15,24,26-27H,11,16-21H2,1-5H3/t24-,26-,27-/m0/s1
InChIKeyPOGWJMNDJDSEGD-URORMMCBSA-N
MW436.66 g/mol
LogP7.12
Rot. Bonds5

About (2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine

(2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine (PubChem CID 155148148) has the molecular formula C29H41FN2 and a molecular weight of 436.66 g/mol. Its IUPAC name is (2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine.

Molecular Properties

Compound Name(2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine
PubChem CID155148148
Molecular FormulaC29H41FN2
Molecular Weight436.66 g/mol
Exact Mass436.33
IUPAC Name(2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine
SMILESCC(C)(C)N1CCC[C@H]1c1ccccc1CC(C)(C)N1CC[C@H](F)C[C@H]1c1ccccc1
InChIInChI=1S/C29H41FN2/c1-28(2,3)31-18-11-16-26(31)25-15-10-9-14-23(25)21-29(4,5)32-19-17-24(30)20-27(32)22-12-7-6-8-13-22/h6-10,12-15,24,26-27H,11,16-21H2,1-5H3/t24-,26-,27-/m0/s1
InChIKeyPOGWJMNDJDSEGD-URORMMCBSA-N
XLogP7.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine?
The IUPAC name of (2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine (CID 155148148) is (2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine.
What is the SMILES notation for (2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine?
The canonical SMILES for (2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine is CC(C)(C)N1CCC[C@H]1c1ccccc1CC(C)(C)N1CC[C@H](F)C[C@H]1c1ccccc1.
What is the InChIKey of (2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine?
The InChIKey is POGWJMNDJDSEGD-URORMMCBSA-N. The full InChI is InChI=1S/C29H41FN2/c1-28(2,3)31-18-11-16-26(31)25-15-10-9-14-23(25)21-29(4,5)32-19-17-24(30)20-27(32)22-12-7-6-8-13-22/h6-10,12-15,24,26-27H,11,16-21H2,1-5H3/t24-,26-,27-/m0/s1.
What are the key properties of (2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine?
(2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine has a molecular weight of 436.66 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine is sourced from PubChem (CID 155148148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).