1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one

C29H34FN3O — CID 123754508

IUPAC1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one
SMILESCC(C)(F)c1ccc(-c2cccc(N3CC(N4CCC(Cc5ccc[nH]5)CC4)CC3=O)c2)cc1
InChIInChI=1S/C29H34FN3O/c1-29(2,30)24-10-8-22(9-11-24)23-5-3-7-26(18-23)33-20-27(19-28(33)34)32-15-12-21(13-16-32)17-25-6-4-14-31-25/h3-11,14,18,21,27,31H,12-13,15-17,19-20H2,1-2H3
InChIKeyHXNPNJGWZBWFJS-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.95
Rot. Bonds6

About 1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one

1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one (PubChem CID 123754508) has the molecular formula C29H34FN3O and a molecular weight of 459.61 g/mol. Its IUPAC name is 1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one
PubChem CID123754508
Molecular FormulaC29H34FN3O
Molecular Weight459.61 g/mol
Exact Mass459.27
IUPAC Name1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one
SMILESCC(C)(F)c1ccc(-c2cccc(N3CC(N4CCC(Cc5ccc[nH]5)CC4)CC3=O)c2)cc1
InChIInChI=1S/C29H34FN3O/c1-29(2,30)24-10-8-22(9-11-24)23-5-3-7-26(18-23)33-20-27(19-28(33)34)32-15-12-21(13-16-32)17-25-6-4-14-31-25/h3-11,14,18,21,27,31H,12-13,15-17,19-20H2,1-2H3
InChIKeyHXNPNJGWZBWFJS-UHFFFAOYSA-N
XLogP5.95
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one (CID 123754508) is 1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one is CC(C)(F)c1ccc(-c2cccc(N3CC(N4CCC(Cc5ccc[nH]5)CC4)CC3=O)c2)cc1.
What is the InChIKey of 1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one?
The InChIKey is HXNPNJGWZBWFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O/c1-29(2,30)24-10-8-22(9-11-24)23-5-3-7-26(18-23)33-20-27(19-28(33)34)32-15-12-21(13-16-32)17-25-6-4-14-31-25/h3-11,14,18,21,27,31H,12-13,15-17,19-20H2,1-2H3.
What are the key properties of 1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one?
1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one has a molecular weight of 459.61 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-4-[4-(1H-pyrrol-2-ylmethyl)piperidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 123754508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).