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

C35H49F2N3O2 — CID 67752490

IUPAC1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1cccc(CC(=O)C2CC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(F)c(F)c3)CCCN2)c1
InChIInChI=1S/C35H49F2N3O2/c1-26(2)42-30-9-6-8-27(22-30)23-34(41)33-25-35(14-7-16-38-33,28-10-11-31(36)32(37)24-28)15-21-39-19-12-29(13-20-39)40-17-4-3-5-18-40/h6,8-11,22,24,26,29,33,38H,3-5,7,12-21,23,25H2,1-2H3
InChIKeyQVFYOYAGNRKWNC-UHFFFAOYSA-N
MW581.79 g/mol
LogP6.28
Rot. Bonds10

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

1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 67752490) has the molecular formula C35H49F2N3O2 and a molecular weight of 581.79 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone
PubChem CID67752490
Molecular FormulaC35H49F2N3O2
Molecular Weight581.79 g/mol
Exact Mass581.38
IUPAC Name1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1cccc(CC(=O)C2CC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(F)c(F)c3)CCCN2)c1
InChIInChI=1S/C35H49F2N3O2/c1-26(2)42-30-9-6-8-27(22-30)23-34(41)33-25-35(14-7-16-38-33,28-10-11-31(36)32(37)24-28)15-21-39-19-12-29(13-20-39)40-17-4-3-5-18-40/h6,8-11,22,24,26,29,33,38H,3-5,7,12-21,23,25H2,1-2H3
InChIKeyQVFYOYAGNRKWNC-UHFFFAOYSA-N
XLogP6.28
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.79
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 67752490) is 1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone is CC(C)Oc1cccc(CC(=O)C2CC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(F)c(F)c3)CCCN2)c1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The InChIKey is QVFYOYAGNRKWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F2N3O2/c1-26(2)42-30-9-6-8-27(22-30)23-34(41)33-25-35(14-7-16-38-33,28-10-11-31(36)32(37)24-28)15-21-39-19-12-29(13-20-39)40-17-4-3-5-18-40/h6,8-11,22,24,26,29,33,38H,3-5,7,12-21,23,25H2,1-2H3.
What are the key properties of 1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 581.79 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 67752490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).