phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

C31H36N2O — CID 57239149

IUPACphenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CC(CN2CCC(CCc3ccccc3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C31H36N2O/c34-31(28-14-8-3-9-15-28)33-23-29(30(24-33)27-12-6-2-7-13-27)22-32-20-18-26(19-21-32)17-16-25-10-4-1-5-11-25/h1-15,26,29-30H,16-24H2
InChIKeyMEQSSHPDAFGBRT-UHFFFAOYSA-N
MW452.64 g/mol
LogP5.89
Rot. Bonds7

About phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 57239149) has the molecular formula C31H36N2O and a molecular weight of 452.64 g/mol. Its IUPAC name is phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID57239149
Molecular FormulaC31H36N2O
Molecular Weight452.64 g/mol
Exact Mass452.28
IUPAC Namephenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CC(CN2CCC(CCc3ccccc3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C31H36N2O/c34-31(28-14-8-3-9-15-28)33-23-29(30(24-33)27-12-6-2-7-13-27)22-32-20-18-26(19-21-32)17-16-25-10-4-1-5-11-25/h1-15,26,29-30H,16-24H2
InChIKeyMEQSSHPDAFGBRT-UHFFFAOYSA-N
XLogP5.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991705
[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70203150
(4-methylphenyl)-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70200360
[3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 42863794
[3-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-phenylmethanone
CID 22116088
[(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991892
furan-2-yl-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70200803
(2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 501059
(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 501062
phenyl-[4-(3-phenylpropyl)piperidin-1-yl]methanone
CID 168948503
[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 70272512
(4-aminophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone;hydrochloride
CID 119698759

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 57239149) is phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is O=C(c1ccccc1)N1CC(CN2CCC(CCc3ccccc3)CC2)C(c2ccccc2)C1.
What is the InChIKey of phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is MEQSSHPDAFGBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O/c34-31(28-14-8-3-9-15-28)33-23-29(30(24-33)27-12-6-2-7-13-27)22-32-20-18-26(19-21-32)17-16-25-10-4-1-5-11-25/h1-15,26,29-30H,16-24H2.
What are the key properties of phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 452.64 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 57239149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).