1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

C33H45F2N3O2 — CID 19970103

IUPAC1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(F)c(F)c3)C2)c1
InChIInChI=1S/C33H45F2N3O2/c1-25(2)40-29-8-6-7-26(21-29)22-32(39)38-20-14-33(24-38,27-9-10-30(34)31(35)23-27)13-19-36-17-11-28(12-18-36)37-15-4-3-5-16-37/h6-10,21,23,25,28H,3-5,11-20,22,24H2,1-2H3
InChIKeyRJZGCNGWIYSWAX-UHFFFAOYSA-N
MW553.74 g/mol
LogP5.81
Rot. Bonds9

About 1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 19970103) has the molecular formula C33H45F2N3O2 and a molecular weight of 553.74 g/mol. Its IUPAC name is 1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
PubChem CID19970103
Molecular FormulaC33H45F2N3O2
Molecular Weight553.74 g/mol
Exact Mass553.35
IUPAC Name1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(F)c(F)c3)C2)c1
InChIInChI=1S/C33H45F2N3O2/c1-25(2)40-29-8-6-7-26(21-29)22-32(39)38-20-14-33(24-38,27-9-10-30(34)31(35)23-27)13-19-36-17-11-28(12-18-36)37-15-4-3-5-16-37/h6-10,21,23,25,28H,3-5,11-20,22,24H2,1-2H3
InChIKeyRJZGCNGWIYSWAX-UHFFFAOYSA-N
XLogP5.81
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 19970103) is 1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is CC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(F)c(F)c3)C2)c1.
What is the InChIKey of 1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The InChIKey is RJZGCNGWIYSWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F2N3O2/c1-25(2)40-29-8-6-7-26(21-29)22-32(39)38-20-14-33(24-38,27-9-10-30(34)31(35)23-27)13-19-36-17-11-28(12-18-36)37-15-4-3-5-16-37/h6-10,21,23,25,28H,3-5,11-20,22,24H2,1-2H3.
What are the key properties of 1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 553.74 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 19970103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).