1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

C37H49F6N3O2 — CID 22866232

IUPAC1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1cccc(CC(=O)N2CCCC[C@](CCN3CCC(N4CCCCC4)CC3)(c3ccc(C(F)(F)F)c(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C37H49F6N3O2/c1-27(2)48-31-10-8-9-28(23-31)24-34(47)46-19-7-4-15-35(26-46,29-11-12-32(36(38,39)40)33(25-29)37(41,42)43)16-22-44-20-13-30(14-21-44)45-17-5-3-6-18-45/h8-12,23,25,27,30H,3-7,13-22,24,26H2,1-2H3/t35-/m1/s1
InChIKeyJWMPOLHWUYHEFX-PGUFJCEWSA-N
MW681.81 g/mol
LogP8.34
Rot. Bonds9

About 1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 22866232) has the molecular formula C37H49F6N3O2 and a molecular weight of 681.81 g/mol. Its IUPAC name is 1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
PubChem CID22866232
Molecular FormulaC37H49F6N3O2
Molecular Weight681.81 g/mol
Exact Mass681.37
IUPAC Name1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1cccc(CC(=O)N2CCCC[C@](CCN3CCC(N4CCCCC4)CC3)(c3ccc(C(F)(F)F)c(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C37H49F6N3O2/c1-27(2)48-31-10-8-9-28(23-31)24-34(47)46-19-7-4-15-35(26-46,29-11-12-32(36(38,39)40)33(25-29)37(41,42)43)16-22-44-20-13-30(14-21-44)45-17-5-3-6-18-45/h8-12,23,25,27,30H,3-7,13-22,24,26H2,1-2H3/t35-/m1/s1
InChIKeyJWMPOLHWUYHEFX-PGUFJCEWSA-N
XLogP8.34
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.81
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 22866232) is 1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is CC(C)Oc1cccc(CC(=O)N2CCCC[C@](CCN3CCC(N4CCCCC4)CC3)(c3ccc(C(F)(F)F)c(C(F)(F)F)c3)C2)c1.
What is the InChIKey of 1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The InChIKey is JWMPOLHWUYHEFX-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H49F6N3O2/c1-27(2)48-31-10-8-9-28(23-31)24-34(47)46-19-7-4-15-35(26-46,29-11-12-32(36(38,39)40)33(25-29)37(41,42)43)16-22-44-20-13-30(14-21-44)45-17-5-3-6-18-45/h8-12,23,25,27,30H,3-7,13-22,24,26H2,1-2H3/t35-/m1/s1.
What are the key properties of 1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 681.81 g/mol, XLogP of 8.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 22866232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).