3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one

C26H32N2O3 — CID 95097651

IUPAC3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCC[C@H](COc2ccc(C(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C26H32N2O3/c29-25(15-10-21-7-2-1-3-8-21)28-18-6-9-22(19-28)20-31-24-13-11-23(12-14-24)26(30)27-16-4-5-17-27/h1-3,7-8,11-14,22H,4-6,9-10,15-20H2/t22-/m0/s1
InChIKeyHTFBCWGAKLXTOZ-QFIPXVFZSA-N
MW420.55 g/mol
LogP4.17
Rot. Bonds7

About 3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one

3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one (PubChem CID 95097651) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
PubChem CID95097651
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCC[C@H](COc2ccc(C(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C26H32N2O3/c29-25(15-10-21-7-2-1-3-8-21)28-18-6-9-22(19-28)20-31-24-13-11-23(12-14-24)26(30)27-16-4-5-17-27/h1-3,7-8,11-14,22H,4-6,9-10,15-20H2/t22-/m0/s1
InChIKeyHTFBCWGAKLXTOZ-QFIPXVFZSA-N
XLogP4.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
2-(3-methoxyphenyl)-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 53150064
[(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-phenylmethanone
CID 95097695
3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
CID 53150067
2-(2-fluorophenyl)-1-[3-[[4-(piperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 53150037
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione
CID 91832984
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70742706
1-[(3R)-3-[[4-(morpholine-4-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
CID 95097768
[4-[[(3S)-1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097621
[4-[[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 95097466

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one (CID 95097651) is 3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CCC[C@H](COc2ccc(C(=O)N3CCCC3)cc2)C1.
What is the InChIKey of 3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is HTFBCWGAKLXTOZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N2O3/c29-25(15-10-21-7-2-1-3-8-21)28-18-6-9-22(19-28)20-31-24-13-11-23(12-14-24)26(30)27-16-4-5-17-27/h1-3,7-8,11-14,22H,4-6,9-10,15-20H2/t22-/m0/s1.
What are the key properties of 3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one?
3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 420.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95097651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).