(E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide

C30H32FN3O2 — CID 45273619

IUPAC(E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide
SMILESO=C(/C=C/C1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIInChI=1S/C30H32FN3O2/c31-27-10-9-25-18-23(6-8-26(25)19-27)20-33-15-14-28(21-33)32-29(35)11-7-22-12-16-34(17-13-22)30(36)24-4-2-1-3-5-24/h1-11,18-19,22,28H,12-17,20-21H2,(H,32,35)/b11-7+/t28-/m1/s1
InChIKeyGSABPLXEDGVPNJ-IJMNMRELSA-N
MW485.60 g/mol
LogP4.78
Rot. Bonds6

About (E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide

(E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 45273619) has the molecular formula C30H32FN3O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is (E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide
PubChem CID45273619
Molecular FormulaC30H32FN3O2
Molecular Weight485.60 g/mol
Exact Mass485.25
IUPAC Name(E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide
SMILESO=C(/C=C/C1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIInChI=1S/C30H32FN3O2/c31-27-10-9-25-18-23(6-8-26(25)19-27)20-33-15-14-28(21-33)32-29(35)11-7-22-12-16-34(17-13-22)30(36)24-4-2-1-3-5-24/h1-11,18-19,22,28H,12-17,20-21H2,(H,32,35)/b11-7+/t28-/m1/s1
InChIKeyGSABPLXEDGVPNJ-IJMNMRELSA-N
XLogP4.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide (CID 45273619) is (E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide is O=C(/C=C/C1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1.
What is the InChIKey of (E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is GSABPLXEDGVPNJ-IJMNMRELSA-N. The full InChI is InChI=1S/C30H32FN3O2/c31-27-10-9-25-18-23(6-8-26(25)19-27)20-33-15-14-28(21-33)32-29(35)11-7-22-12-16-34(17-13-22)30(36)24-4-2-1-3-5-24/h1-11,18-19,22,28H,12-17,20-21H2,(H,32,35)/b11-7+/t28-/m1/s1.
What are the key properties of (E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide?
(E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 485.60 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzoylpiperidin-4-yl)-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 45273619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).