2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone

C28H31FN2O3 — CID 66591901

IUPAC2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(CCNC(C(=O)N2CCCC2)c2ccccc2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C28H31FN2O3/c1-33-26-19-21(12-13-25(26)34-20-22-8-7-11-24(29)18-22)14-15-30-27(23-9-3-2-4-10-23)28(32)31-16-5-6-17-31/h2-4,7-13,18-19,27,30H,5-6,14-17,20H2,1H3
InChIKeyBMLIRFNMOKQGCJ-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.91
Rot. Bonds10

About 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone

2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 66591901) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID66591901
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Name2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(CCNC(C(=O)N2CCCC2)c2ccccc2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C28H31FN2O3/c1-33-26-19-21(12-13-25(26)34-20-22-8-7-11-24(29)18-22)14-15-30-27(23-9-3-2-4-10-23)28(32)31-16-5-6-17-31/h2-4,7-13,18-19,27,30H,5-6,14-17,20H2,1H3
InChIKeyBMLIRFNMOKQGCJ-UHFFFAOYSA-N
XLogP4.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 66591901) is 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone is COc1cc(CCNC(C(=O)N2CCCC2)c2ccccc2)ccc1OCc1cccc(F)c1.
What is the InChIKey of 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is BMLIRFNMOKQGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-33-26-19-21(12-13-25(26)34-20-22-8-7-11-24(29)18-22)14-15-30-27(23-9-3-2-4-10-23)28(32)31-16-5-6-17-31/h2-4,7-13,18-19,27,30H,5-6,14-17,20H2,1H3.
What are the key properties of 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone?
2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 462.57 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 66591901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).